(2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C27H26F2N6O4 — CID 129256325

IUPAC(2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2CC2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C27H26F2N6O4/c1-34-13-18(12-32-34)20-10-21(20)26(38)33-19-4-6-31-22(9-19)16-2-3-23(17(8-16)11-30)39-24-5-7-35(25(37)14-36)15-27(24,28)29/h2-4,6,8-9,12-13,20-21,24,36H,5,7,10,14-15H2,1H3,(H,31,33,38)/t20-,21?,24+/m1/s1
InChIKeyVSNQBMASVSGMCE-QQVDTZSYSA-N
MW536.54 g/mol
LogP2.70
Rot. Bonds7

About (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 129256325) has the molecular formula C27H26F2N6O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID129256325
Molecular FormulaC27H26F2N6O4
Molecular Weight536.54 g/mol
Exact Mass536.20
IUPAC Name(2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@H]2CC2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1
InChIInChI=1S/C27H26F2N6O4/c1-34-13-18(12-32-34)20-10-21(20)26(38)33-19-4-6-31-22(9-19)16-2-3-23(17(8-16)11-30)39-24-5-7-35(25(37)14-36)15-27(24,28)29/h2-4,6,8-9,12-13,20-21,24,36H,5,7,10,14-15H2,1H3,(H,31,33,38)/t20-,21?,24+/m1/s1
InChIKeyVSNQBMASVSGMCE-QQVDTZSYSA-N
XLogP2.70
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 129256325) is (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@H]2CC2C(=O)Nc2ccnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)c2)cn1.
What is the InChIKey of (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is VSNQBMASVSGMCE-QQVDTZSYSA-N. The full InChI is InChI=1S/C27H26F2N6O4/c1-34-13-18(12-32-34)20-10-21(20)26(38)33-19-4-6-31-22(9-19)16-2-3-23(17(8-16)11-30)39-24-5-7-35(25(37)14-36)15-27(24,28)29/h2-4,6,8-9,12-13,20-21,24,36H,5,7,10,14-15H2,1H3,(H,31,33,38)/t20-,21?,24+/m1/s1.
What are the key properties of (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 536.54 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 129256325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).