4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide

C37H43F2N7O4 — CID 135226243

IUPAC4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
SMILESCCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1
InChIInChI=1S/C37H43F2N7O4/c1-4-45-17-13-26(14-18-45)41-36(47)32-21-24(12-16-40-32)33-23(2)35(46(44-33)27-8-6-5-7-9-27)43-37(48)42-31-22-28(15-19-49-3)50-34(31)25-10-11-29(38)30(39)20-25/h5-12,16,20-21,26,28,31,34H,4,13-15,17-19,22H2,1-3H3,(H,41,47)(H2,42,43,48)/t28-,31-,34+/m1/s1
InChIKeyXZYMHJFLSHEHJX-UDBCBOCPSA-N
MW687.79 g/mol
LogP5.79
Rot. Bonds11

About 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide

4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide (PubChem CID 135226243) has the molecular formula C37H43F2N7O4 and a molecular weight of 687.79 g/mol. Its IUPAC name is 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
PubChem CID135226243
Molecular FormulaC37H43F2N7O4
Molecular Weight687.79 g/mol
Exact Mass687.33
IUPAC Name4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide
SMILESCCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1
InChIInChI=1S/C37H43F2N7O4/c1-4-45-17-13-26(14-18-45)41-36(47)32-21-24(12-16-40-32)33-23(2)35(46(44-33)27-8-6-5-7-9-27)43-37(48)42-31-22-28(15-19-49-3)50-34(31)25-10-11-29(38)30(39)20-25/h5-12,16,20-21,26,28,31,34H,4,13-15,17-19,22H2,1-3H3,(H,41,47)(H2,42,43,48)/t28-,31-,34+/m1/s1
InChIKeyXZYMHJFLSHEHJX-UDBCBOCPSA-N
XLogP5.79
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide (CID 135226243) is 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide is CCN1CCC(NC(=O)c2cc(-c3nn(-c4ccccc4)c(NC(=O)N[C@@H]4C[C@@H](CCOC)O[C@H]4c4ccc(F)c(F)c4)c3C)ccn2)CC1.
What is the InChIKey of 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
The InChIKey is XZYMHJFLSHEHJX-UDBCBOCPSA-N. The full InChI is InChI=1S/C37H43F2N7O4/c1-4-45-17-13-26(14-18-45)41-36(47)32-21-24(12-16-40-32)33-23(2)35(46(44-33)27-8-6-5-7-9-27)43-37(48)42-31-22-28(15-19-49-3)50-34(31)25-10-11-29(38)30(39)20-25/h5-12,16,20-21,26,28,31,34H,4,13-15,17-19,22H2,1-3H3,(H,41,47)(H2,42,43,48)/t28-,31-,34+/m1/s1.
What are the key properties of 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide?
4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide has a molecular weight of 687.79 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)oxolan-3-yl]carbamoylamino]-4-methyl-1-phenylpyrazol-3-yl]-N-(1-ethylpiperidin-4-yl)pyridine-2-carboxamide is sourced from PubChem (CID 135226243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).