2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

C26H29F4N7O2 — CID 146411826

IUPAC2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1NC(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C26H29F4N7O2/c1-14(2)37-13-31-35-23(37)20-6-5-7-22(32-20)34-24(38)18-11-16(15(3)10-19(18)27)17-12-21(17)33-25(39)36(4)9-8-26(28,29)30/h5-7,10-11,13-14,17,21H,8-9,12H2,1-4H3,(H,33,39)(H,32,34,38)
InChIKeyDILYEUDYHOWSQE-UHFFFAOYSA-N
MW547.56 g/mol
LogP5.07
Rot. Bonds8

About 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide

2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (PubChem CID 146411826) has the molecular formula C26H29F4N7O2 and a molecular weight of 547.56 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
PubChem CID146411826
Molecular FormulaC26H29F4N7O2
Molecular Weight547.56 g/mol
Exact Mass547.23
IUPAC Name2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1NC(=O)N(C)CCC(F)(F)F
InChIInChI=1S/C26H29F4N7O2/c1-14(2)37-13-31-35-23(37)20-6-5-7-22(32-20)34-24(38)18-11-16(15(3)10-19(18)27)17-12-21(17)33-25(39)36(4)9-8-26(28,29)30/h5-7,10-11,13-14,17,21H,8-9,12H2,1-4H3,(H,33,39)(H,32,34,38)
InChIKeyDILYEUDYHOWSQE-UHFFFAOYSA-N
XLogP5.07
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The IUPAC name of 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide (CID 146411826) is 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1C1CC1NC(=O)N(C)CCC(F)(F)F.
What is the InChIKey of 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
The InChIKey is DILYEUDYHOWSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N7O2/c1-14(2)37-13-31-35-23(37)20-6-5-7-22(32-20)34-24(38)18-11-16(15(3)10-19(18)27)17-12-21(17)33-25(39)36(4)9-8-26(28,29)30/h5-7,10-11,13-14,17,21H,8-9,12H2,1-4H3,(H,33,39)(H,32,34,38).
What are the key properties of 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide?
2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide has a molecular weight of 547.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[2-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]cyclopropyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 146411826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).