N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide

C33H38F2N6O2 — CID 153137264

IUPACN-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
SMILESCOC1CCCCC1N1C[C@@H](NC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C33H38F2N6O2/c1-21-30(41(24-9-5-4-6-10-24)38-33(21)23-17-36-39(2)18-23)16-32(42)37-28-20-40(29-11-7-8-12-31(29)43-3)19-25(28)22-13-14-26(34)27(35)15-22/h4-6,9-10,13-15,17-18,25,28-29,31H,7-8,11-12,16,19-20H2,1-3H3,(H,37,42)/t25-,28+,29?,31?/m0/s1
InChIKeyVXXOFPQZIBIGFZ-XAAWKQODSA-N
MW588.70 g/mol
LogP4.94
Rot. Bonds8

About N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide

N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide (PubChem CID 153137264) has the molecular formula C33H38F2N6O2 and a molecular weight of 588.70 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
PubChem CID153137264
Molecular FormulaC33H38F2N6O2
Molecular Weight588.70 g/mol
Exact Mass588.30
IUPAC NameN-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
SMILESCOC1CCCCC1N1C[C@@H](NC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C33H38F2N6O2/c1-21-30(41(24-9-5-4-6-10-24)38-33(21)23-17-36-39(2)18-23)16-32(42)37-28-20-40(29-11-7-8-12-31(29)43-3)19-25(28)22-13-14-26(34)27(35)15-22/h4-6,9-10,13-15,17-18,25,28-29,31H,7-8,11-12,16,19-20H2,1-3H3,(H,37,42)/t25-,28+,29?,31?/m0/s1
InChIKeyVXXOFPQZIBIGFZ-XAAWKQODSA-N
XLogP4.94
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.70
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S,4R)-1-cyclobutyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 162146498
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359286
N-[(3S,4R)-1-(2-methoxyethyl)-4-(3-phenylphenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 147346876
methyl N-[2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]ethyl]carbamate
CID 130355197
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]thiourea
CID 89215714
N-[(4R,5S)-2-ethyl-5-phenyl-1,2-oxazolidin-4-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 157131049
1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(2S)-1-methoxypropan-2-yl]pyrrolidin-3-yl]urea
CID 118148471
4-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-5-methoxypentanamide
CID 149005300
N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 158044578
1-[(2S,3R,5S)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355256
1-[1-(3-chlorophenyl)-4-methyl-3-(1-methylpyrazol-4-yl)pyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041122
1-[(3S,4S)-4-(3,4-difluorophenyl)-5-ethyl-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355245

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?
The IUPAC name of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide (CID 153137264) is N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide is COC1CCCCC1N1C[C@@H](NC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?
The InChIKey is VXXOFPQZIBIGFZ-XAAWKQODSA-N. The full InChI is InChI=1S/C33H38F2N6O2/c1-21-30(41(24-9-5-4-6-10-24)38-33(21)23-17-36-39(2)18-23)16-32(42)37-28-20-40(29-11-7-8-12-31(29)43-3)19-25(28)22-13-14-26(34)27(35)15-22/h4-6,9-10,13-15,17-18,25,28-29,31H,7-8,11-12,16,19-20H2,1-3H3,(H,37,42)/t25-,28+,29?,31?/m0/s1.
What are the key properties of N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide?
N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide has a molecular weight of 588.70 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxycyclohexyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 153137264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).