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

C31H36F2N8O3 — CID 149005300

IUPAC4-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-5-methoxypentanamide
SMILESCOCC(CCC(N)=O)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H36F2N8O3/c1-19-29(21-14-35-39(2)15-21)38-41(22-7-5-4-6-8-22)30(19)37-31(43)36-27-17-40(23(18-44-3)10-12-28(34)42)16-24(27)20-9-11-25(32)26(33)13-20/h4-9,11,13-15,23-24,27H,10,12,16-18H2,1-3H3,(H2,34,42)(H2,36,37,43)/t23?,24-,27+/m0/s1
InChIKeyQALIMINYZXFHFH-BQYSROJOSA-N
MW606.68 g/mol
LogP3.73
Rot. Bonds11

About 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

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 (PubChem CID 149005300) has the molecular formula C31H36F2N8O3 and a molecular weight of 606.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-5-methoxypentanamide
PubChem CID149005300
Molecular FormulaC31H36F2N8O3
Molecular Weight606.68 g/mol
Exact Mass606.29
IUPAC Name4-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-5-methoxypentanamide
SMILESCOCC(CCC(N)=O)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C31H36F2N8O3/c1-19-29(21-14-35-39(2)15-21)38-41(22-7-5-4-6-8-22)30(19)37-31(43)36-27-17-40(23(18-44-3)10-12-28(34)42)16-24(27)20-9-11-25(32)26(33)13-20/h4-9,11,13-15,23-24,27H,10,12,16-18H2,1-3H3,(H2,34,42)(H2,36,37,43)/t23?,24-,27+/m0/s1
InChIKeyQALIMINYZXFHFH-BQYSROJOSA-N
XLogP3.73
TPSA132.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.68
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-[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,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
1-[(2S,3R,5R)-2-(3,4-difluorophenyl)-5-(1-hydroxy-2-methoxyethyl)-1-methylpyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130355264
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
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
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1,3-dimethoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 71041500
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(1-hydroxy-3-methoxypropan-2-yl)pyrrolidin-3-yl]-3-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)urea
CID 118128879
methyl 2-[(2S,3R)-2-(3,4-difluorophenyl)-5-(2-methoxyethyl)-3-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]acetate
CID 130355248
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylindazol-5-yl)-1-phenylpyrazol-5-yl]urea
CID 137495321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(CCC(N)=O)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 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?
The InChIKey is QALIMINYZXFHFH-BQYSROJOSA-N. The full InChI is InChI=1S/C31H36F2N8O3/c1-19-29(21-14-35-39(2)15-21)38-41(22-7-5-4-6-8-22)30(19)37-31(43)36-27-17-40(23(18-44-3)10-12-28(34)42)16-24(27)20-9-11-25(32)26(33)13-20/h4-9,11,13-15,23-24,27H,10,12,16-18H2,1-3H3,(H2,34,42)(H2,36,37,43)/t23?,24-,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.68 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149005300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).