N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H29F2N5O2 — CID 162362401

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cncc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H29F2N5O2/c1-16-14-29-15-17(2)22(16)18-4-6-20(7-5-18)31-25(35)23(19-8-11-26(27,28)12-9-19)32-24(34)21-10-13-30-33(21)3/h4-7,10,13-15,19,23H,8-9,11-12H2,1-3H3,(H,31,35)(H,32,34)/t23-/m0/s1
InChIKeyAERSKCVASVVJTM-QHCPKHFHSA-N
MW481.55 g/mol
LogP4.66
Rot. Bonds6

About N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362401) has the molecular formula C26H29F2N5O2 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID162362401
Molecular FormulaC26H29F2N5O2
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cncc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H29F2N5O2/c1-16-14-29-15-17(2)22(16)18-4-6-20(7-5-18)31-25(35)23(19-8-11-26(27,28)12-9-19)32-24(34)21-10-13-30-33(21)3/h4-7,10,13-15,19,23H,8-9,11-12H2,1-3H3,(H,31,35)(H,32,34)/t23-/m0/s1
InChIKeyAERSKCVASVVJTM-QHCPKHFHSA-N
XLogP4.66
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 162362401) is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1cncc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is AERSKCVASVVJTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29F2N5O2/c1-16-14-29-15-17(2)22(16)18-4-6-20(7-5-18)31-25(35)23(19-8-11-26(27,28)12-9-19)32-24(34)21-10-13-30-33(21)3/h4-7,10,13-15,19,23H,8-9,11-12H2,1-3H3,(H,31,35)(H,32,34)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).