N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

C25H24FN7O4 — CID 129270923

IUPACN-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1OC1CCN(C(=O)CO)CC1F
InChIInChI=1S/C25H24FN7O4/c26-19-11-33(23(35)12-34)6-4-21(19)37-20-2-1-14(7-16(20)10-27)15-3-5-28-22(8-15)31-25(36)18-9-17(18)24-29-13-30-32-24/h1-3,5,7-8,13,17-19,21,34H,4,6,9,11-12H2,(H,28,31,36)(H,29,30,32)
InChIKeyZFEPAWZFCXUSBB-UHFFFAOYSA-N
MW505.51 g/mol
LogP1.79
Rot. Bonds7

About N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide

N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 129270923) has the molecular formula C25H24FN7O4 and a molecular weight of 505.51 g/mol. Its IUPAC name is N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
PubChem CID129270923
Molecular FormulaC25H24FN7O4
Molecular Weight505.51 g/mol
Exact Mass505.19
IUPAC NameN-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
SMILESN#Cc1cc(-c2ccnc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1OC1CCN(C(=O)CO)CC1F
InChIInChI=1S/C25H24FN7O4/c26-19-11-33(23(35)12-34)6-4-21(19)37-20-2-1-14(7-16(20)10-27)15-3-5-28-22(8-15)31-25(36)18-9-17(18)24-29-13-30-32-24/h1-3,5,7-8,13,17-19,21,34H,4,6,9,11-12H2,(H,28,31,36)(H,29,30,32)
InChIKeyZFEPAWZFCXUSBB-UHFFFAOYSA-N
XLogP1.79
TPSA157.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide (CID 129270923) is N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is N#Cc1cc(-c2ccnc(NC(=O)C3CC3c3ncn[nH]3)c2)ccc1OC1CCN(C(=O)CO)CC1F.
What is the InChIKey of N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is ZFEPAWZFCXUSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O4/c26-19-11-33(23(35)12-34)6-4-21(19)37-20-2-1-14(7-16(20)10-27)15-3-5-28-22(8-15)31-25(36)18-9-17(18)24-29-13-30-32-24/h1-3,5,7-8,13,17-19,21,34H,4,6,9,11-12H2,(H,28,31,36)(H,29,30,32).
What are the key properties of N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide?
N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 505.51 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-4-[3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-2-pyridinyl]-2-(1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129270923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).