5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid

C31H29F2N7O4 — CID 130359186

IUPAC5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccc(C(=O)O)o2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H29F2N7O4/c1-18-28(20-13-34-38(2)14-20)37-40(21-6-4-3-5-7-21)29(18)36-31(43)35-26-17-39(15-22-9-11-27(44-22)30(41)42)16-23(26)19-8-10-24(32)25(33)12-19/h3-14,23,26H,15-17H2,1-2H3,(H,41,42)(H2,35,36,43)/t23-,26+/m0/s1
InChIKeyYEYDHFMWSPRKTF-JYFHCDHNSA-N
MW601.61 g/mol
LogP4.94
Rot. Bonds8

About 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid

5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 130359186) has the molecular formula C31H29F2N7O4 and a molecular weight of 601.61 g/mol. Its IUPAC name is 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
PubChem CID130359186
Molecular FormulaC31H29F2N7O4
Molecular Weight601.61 g/mol
Exact Mass601.22
IUPAC Name5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccc(C(=O)O)o2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C31H29F2N7O4/c1-18-28(20-13-34-38(2)14-20)37-40(21-6-4-3-5-7-21)29(18)36-31(43)35-26-17-39(15-22-9-11-27(44-22)30(41)42)16-23(26)19-8-10-24(32)25(33)12-19/h3-14,23,26H,15-17H2,1-2H3,(H,41,42)(H2,35,36,43)/t23-,26+/m0/s1
InChIKeyYEYDHFMWSPRKTF-JYFHCDHNSA-N
XLogP4.94
TPSA130.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.61
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid (CID 130359186) is 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccc(C(=O)O)o2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is YEYDHFMWSPRKTF-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H29F2N7O4/c1-18-28(20-13-34-38(2)14-20)37-40(21-6-4-3-5-7-21)29(18)36-31(43)35-26-17-39(15-22-9-11-27(44-22)30(41)42)16-23(26)19-8-10-24(32)25(33)12-19/h3-14,23,26H,15-17H2,1-2H3,(H,41,42)(H2,35,36,43)/t23-,26+/m0/s1.
What are the key properties of 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid?
5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 601.61 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 130359186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).