N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

C23H29FN4O2 — CID 156779260

IUPACN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)C2CCCCC2)cc1
InChIInChI=1S/C23H29FN4O2/c1-14-19(15(2)28-27-14)16-8-10-18(11-9-16)25-21(29)20(17-6-4-3-5-7-17)26-22(30)23(24)12-13-23/h8-11,17,20H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m0/s1
InChIKeySJYBBKLLGYBXDL-FQEVSTJZSA-N
MW412.51 g/mol
LogP4.20
Rot. Bonds6

About N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 156779260) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID156779260
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC NameN-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)C2CCCCC2)cc1
InChIInChI=1S/C23H29FN4O2/c1-14-19(15(2)28-27-14)16-8-10-18(11-9-16)25-21(29)20(17-6-4-3-5-7-17)26-22(30)23(24)12-13-23/h8-11,17,20H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m0/s1
InChIKeySJYBBKLLGYBXDL-FQEVSTJZSA-N
XLogP4.20
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (CID 156779260) is N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)C2(F)CC2)C2CCCCC2)cc1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is SJYBBKLLGYBXDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-14-19(15(2)28-27-14)16-8-10-18(11-9-16)25-21(29)20(17-6-4-3-5-7-17)26-22(30)23(24)12-13-23/h8-11,17,20H,3-7,12-13H2,1-2H3,(H,25,29)(H,26,30)(H,27,28)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156779260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).