2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide

C22H22F2N6O3 — CID 162355155

IUPAC2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCCC(=O)c1cnc(NC(=O)C2CC2(F)F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C22H22F2N6O3/c1-4-17(31)13-10-25-18(28-21(32)14-9-22(14,23)24)8-16(13)27-15-7-5-6-12(19(15)33-3)20-26-11-30(2)29-20/h5-8,10-11,14H,4,9H2,1-3H3,(H2,25,27,28,32)
InChIKeyLNOMBZNQAFPPEF-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.82
Rot. Bonds8

About 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide

2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 162355155) has the molecular formula C22H22F2N6O3 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
PubChem CID162355155
Molecular FormulaC22H22F2N6O3
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide
SMILESCCC(=O)c1cnc(NC(=O)C2CC2(F)F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C22H22F2N6O3/c1-4-17(31)13-10-25-18(28-21(32)14-9-22(14,23)24)8-16(13)27-15-7-5-6-12(19(15)33-3)20-26-11-30(2)29-20/h5-8,10-11,14H,4,9H2,1-3H3,(H2,25,27,28,32)
InChIKeyLNOMBZNQAFPPEF-UHFFFAOYSA-N
XLogP3.82
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide (CID 162355155) is 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide is CCC(=O)c1cnc(NC(=O)C2CC2(F)F)cc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide?
The InChIKey is LNOMBZNQAFPPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O3/c1-4-17(31)13-10-25-18(28-21(32)14-9-22(14,23)24)8-16(13)27-15-7-5-6-12(19(15)33-3)20-26-11-30(2)29-20/h5-8,10-11,14H,4,9H2,1-3H3,(H2,25,27,28,32).
What are the key properties of 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide?
2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-5-propanoyl-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162355155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).