[3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C27H32F2N6O2 — CID 148645456

IUPAC[3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC(F)(F)Oc1cccc(-c2nc(-c3cn[nH]c3)c(C(=O)N3CCC(N4CCCC4)CC3)n2C2CC2)c1
InChIInChI=1S/C27H32F2N6O2/c1-27(28,29)37-22-6-4-5-18(15-22)25-32-23(19-16-30-31-17-19)24(35(25)21-7-8-21)26(36)34-13-9-20(10-14-34)33-11-2-3-12-33/h4-6,15-17,20-21H,2-3,7-14H2,1H3,(H,30,31)
InChIKeyNKWAUXPWPFGSKL-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.97
Rot. Bonds7

About [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 148645456) has the molecular formula C27H32F2N6O2 and a molecular weight of 510.59 g/mol. Its IUPAC name is [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID148645456
Molecular FormulaC27H32F2N6O2
Molecular Weight510.59 g/mol
Exact Mass510.26
IUPAC Name[3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCC(F)(F)Oc1cccc(-c2nc(-c3cn[nH]c3)c(C(=O)N3CCC(N4CCCC4)CC3)n2C2CC2)c1
InChIInChI=1S/C27H32F2N6O2/c1-27(28,29)37-22-6-4-5-18(15-22)25-32-23(19-16-30-31-17-19)24(35(25)21-7-8-21)26(36)34-13-9-20(10-14-34)33-11-2-3-12-33/h4-6,15-17,20-21H,2-3,7-14H2,1H3,(H,30,31)
InChIKeyNKWAUXPWPFGSKL-UHFFFAOYSA-N
XLogP4.97
TPSA79.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-cyclopropyl-5-N-[(7R)-2-[2-(difluoromethoxy)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]-4-N,1-dimethylpyrazole-4,5-dicarboxamide
CID 165414917
N-[(3-methoxyphenyl)methyl]-1-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 57399462
N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 67107294
N-[(3-methoxyphenyl)methyl]-N-methyl-7-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 67107581
N-[[1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(3-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide
CID 71844097
N-[(3-methoxyphenyl)methyl]-2-methyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117077600
N-[[3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-1-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]imidazole-4-carboxamide
CID 11950067
[3-Methyl-5-pyrimidin-5-yl-2-(3-trifluoromethoxy-phenyl)-3H-imidazol-4-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone
CID 25113643
[5-(2-Amino-pyrimidin-5-yl)-3-cyclopropyl-2-(4-trifluoromethoxy-phenyl)-3H-imidazol-4-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone
CID 25153106
[3-Cyclopropyl-5-(1H-[1,2,4]triazol-3-yl)-2-(4-trifluoromethoxy-phenyl)-3H-imidazol-4-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone
CID 25153108
[3-cyclopropyl-5-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25153109
[3-cyclopropyl-5-(2H-triazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25153110

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 148645456) is [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is CC(F)(F)Oc1cccc(-c2nc(-c3cn[nH]c3)c(C(=O)N3CCC(N4CCCC4)CC3)n2C2CC2)c1.
What is the InChIKey of [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is NKWAUXPWPFGSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N6O2/c1-27(28,29)37-22-6-4-5-18(15-22)25-32-23(19-16-30-31-17-19)24(35(25)21-7-8-21)26(36)34-13-9-20(10-14-34)33-11-2-3-12-33/h4-6,15-17,20-21H,2-3,7-14H2,1H3,(H,30,31).
What are the key properties of [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 510.59 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-2-[3-(1,1-difluoroethoxy)phenyl]-5-(1H-pyrazol-4-yl)imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 148645456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).