1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea

C94H112N28O12 — CID 158122119

IUPAC1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea
SMILESCCC(=O)c1cnc(NC(=O)NC(C)(C)C)cc1Nc1cccc(-c2ncn(CC)n2)c1OC.CCC(=O)c1cnc(NC(=O)NC2CC2)cc1Nc1cccc(-c2ncn(CC)n2)c1OC.COc1c(Nc2cc(NC(=O)NC(C)C)ncc2C(=O)C2CC2)cccc1-c1ncn(C)n1.COc1c(Nc2cc(NC(=O)NC3CCC3)ncc2C(=O)C2CC2)cccc1-c1ncn(C)n1
InChIInChI=1S/C24H27N7O3.C24H31N7O3.2C23H27N7O3/c1-31-13-26-23(30-31)16-7-4-8-18(22(16)34-2)28-19-11-20(29-24(33)27-15-5-3-6-15)25-12-17(19)21(32)14-9-10-14;1-7-19(32)16-13-25-20(28-23(33)29-24(3,4)5)12-18(16)27-17-11-9-10-15(21(17)34-6)22-26-14-31(8-2)30-22;1-13(2)26-23(32)28-19-10-18(16(11-24-19)20(31)14-8-9-14)27-17-7-5-6-15(21(17)33-4)22-25-12-30(3)29-22;1-4-19(31)16-12-24-20(28-23(32)26-14-9-10-14)11-18(16)27-17-8-6-7-15(21(17)33-3)22-25-13-30(5-2)29-22/h4,7-8,11-15H,3,5-6,9-10H2,1-2H3,(H3,25,27,28,29,33);9-14H,7-8H2,1-6H3,(H3,25,27,28,29,33);5-7,10-14H,8-9H2,1-4H3,(H3,24,26,27,28,32);6-8,11-14H,4-5,9-10H2,1-3H3,(H3,24,26,27,28,32)
InChIKeyFRSPYDHWNCXFGG-UHFFFAOYSA-N
MW1826.11 g/mol
LogP16.26
Rot. Bonds33

About 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea

1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea (PubChem CID 158122119) has the molecular formula C94H112N28O12 and a molecular weight of 1826.11 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea
PubChem CID158122119
Molecular FormulaC94H112N28O12
Molecular Weight1826.11 g/mol
Exact Mass1824.90
IUPAC Name1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea
SMILESCCC(=O)c1cnc(NC(=O)NC(C)(C)C)cc1Nc1cccc(-c2ncn(CC)n2)c1OC.CCC(=O)c1cnc(NC(=O)NC2CC2)cc1Nc1cccc(-c2ncn(CC)n2)c1OC.COc1c(Nc2cc(NC(=O)NC(C)C)ncc2C(=O)C2CC2)cccc1-c1ncn(C)n1.COc1c(Nc2cc(NC(=O)NC3CCC3)ncc2C(=O)C2CC2)cccc1-c1ncn(C)n1
InChIInChI=1S/C24H27N7O3.C24H31N7O3.2C23H27N7O3/c1-31-13-26-23(30-31)16-7-4-8-18(22(16)34-2)28-19-11-20(29-24(33)27-15-5-3-6-15)25-12-17(19)21(32)14-9-10-14;1-7-19(32)16-13-25-20(28-23(33)29-24(3,4)5)12-18(16)27-17-11-9-10-15(21(17)34-6)22-26-14-31(8-2)30-22;1-13(2)26-23(32)28-19-10-18(16(11-24-19)20(31)14-8-9-14)27-17-7-5-6-15(21(17)33-4)22-25-12-30(3)29-22;1-4-19(31)16-12-24-20(28-23(32)26-14-9-10-14)11-18(16)27-17-8-6-7-15(21(17)33-3)22-25-13-30(5-2)29-22/h4,7-8,11-15H,3,5-6,9-10H2,1-2H3,(H3,25,27,28,29,33);9-14H,7-8H2,1-6H3,(H3,25,27,28,29,33);5-7,10-14H,8-9H2,1-4H3,(H3,24,26,27,28,32);6-8,11-14H,4-5,9-10H2,1-3H3,(H3,24,26,27,28,32)
InChIKeyFRSPYDHWNCXFGG-UHFFFAOYSA-N
XLogP16.26
TPSA492.24 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001826.11
LogP ≤ 516.26
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea (CID 158122119) is 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea is CCC(=O)c1cnc(NC(=O)NC(C)(C)C)cc1Nc1cccc(-c2ncn(CC)n2)c1OC.CCC(=O)c1cnc(NC(=O)NC2CC2)cc1Nc1cccc(-c2ncn(CC)n2)c1OC.COc1c(Nc2cc(NC(=O)NC(C)C)ncc2C(=O)C2CC2)cccc1-c1ncn(C)n1.COc1c(Nc2cc(NC(=O)NC3CCC3)ncc2C(=O)C2CC2)cccc1-c1ncn(C)n1.
What is the InChIKey of 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea?
The InChIKey is FRSPYDHWNCXFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3.C24H31N7O3.2C23H27N7O3/c1-31-13-26-23(30-31)16-7-4-8-18(22(16)34-2)28-19-11-20(29-24(33)27-15-5-3-6-15)25-12-17(19)21(32)14-9-10-14;1-7-19(32)16-13-25-20(28-23(33)29-24(3,4)5)12-18(16)27-17-11-9-10-15(21(17)34-6)22-26-14-31(8-2)30-22;1-13(2)26-23(32)28-19-10-18(16(11-24-19)20(31)14-8-9-14)27-17-7-5-6-15(21(17)33-4)22-25-12-30(3)29-22;1-4-19(31)16-12-24-20(28-23(32)26-14-9-10-14)11-18(16)27-17-8-6-7-15(21(17)33-3)22-25-13-30(5-2)29-22/h4,7-8,11-15H,3,5-6,9-10H2,1-2H3,(H3,25,27,28,29,33);9-14H,7-8H2,1-6H3,(H3,25,27,28,29,33);5-7,10-14H,8-9H2,1-4H3,(H3,24,26,27,28,32);6-8,11-14H,4-5,9-10H2,1-3H3,(H3,24,26,27,28,32).
What are the key properties of 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea?
1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea has a molecular weight of 1826.11 g/mol, XLogP of 16.26, 33 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea;1-cyclobutyl-3-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]urea;1-[5-(cyclopropanecarbonyl)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-pyridinyl]-3-propan-2-ylurea;1-cyclopropyl-3-[4-[3-(1-ethyl-1,2,4-triazol-3-yl)-2-methoxyanilino]-5-propanoyl-2-pyridinyl]urea is sourced from PubChem (CID 158122119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).