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

C23H27F3N4O2 — CID 156779392

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)-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)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C23H27F3N4O2/c1-13-18(14(2)30-29-13)15-3-5-17(6-4-15)27-20(31)19(28-21(32)22(24)11-12-22)16-7-9-23(25,26)10-8-16/h3-6,16,19H,7-12H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)/t19-/m0/s1
InChIKeyOIZGGQZDEGXZGB-IBGZPJMESA-N
MW448.49 g/mol
LogP4.44
Rot. Bonds6

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

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 156779392) has the molecular formula C23H27F3N4O2 and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID156779392
Molecular FormulaC23H27F3N4O2
Molecular Weight448.49 g/mol
Exact Mass448.21
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)-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)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C23H27F3N4O2/c1-13-18(14(2)30-29-13)15-3-5-17(6-4-15)27-20(31)19(28-21(32)22(24)11-12-22)16-7-9-23(25,26)10-8-16/h3-6,16,19H,7-12H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)/t19-/m0/s1
InChIKeyOIZGGQZDEGXZGB-IBGZPJMESA-N
XLogP4.44
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 118903723
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CID 137425587
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CID 137425635

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (CID 156779392) is N-[(1S)-1-(4,4-difluorocyclohexyl)-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-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)-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)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is OIZGGQZDEGXZGB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F3N4O2/c1-13-18(14(2)30-29-13)15-3-5-17(6-4-15)27-20(31)19(28-21(32)22(24)11-12-22)16-7-9-23(25,26)10-8-16/h3-6,16,19H,7-12H2,1-2H3,(H,27,31)(H,28,32)(H,29,30)/t19-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 448.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 156779392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).