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

C32H31F2N7O4 — CID 130359178

IUPACmethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate
SMILESCOC(=O)C(c1ccco1)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C32H31F2N7O4/c1-19-28(21-15-35-39(2)16-21)38-41(22-8-5-4-6-9-22)30(19)37-32(43)36-26-18-40(29(31(42)44-3)27-10-7-13-45-27)17-23(26)20-11-12-24(33)25(34)14-20/h4-16,23,26,29H,17-18H2,1-3H3,(H2,36,37,43)/t23-,26+,29?/m0/s1
InChIKeyFKXDTQKDSUPDGX-DYDTVPTHSA-N
MW615.64 g/mol
LogP4.96
Rot. Bonds8

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

methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate (PubChem CID 130359178) has the molecular formula C32H31F2N7O4 and a molecular weight of 615.64 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate
PubChem CID130359178
Molecular FormulaC32H31F2N7O4
Molecular Weight615.64 g/mol
Exact Mass615.24
IUPAC Namemethyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate
SMILESCOC(=O)C(c1ccco1)N1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C32H31F2N7O4/c1-19-28(21-15-35-39(2)16-21)38-41(22-8-5-4-6-9-22)30(19)37-32(43)36-26-18-40(29(31(42)44-3)27-10-7-13-45-27)17-23(26)20-11-12-24(33)25(34)14-20/h4-16,23,26,29H,17-18H2,1-3H3,(H2,36,37,43)/t23-,26+,29?/m0/s1
InChIKeyFKXDTQKDSUPDGX-DYDTVPTHSA-N
XLogP4.96
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.64
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate with MolForge

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Related Compounds

N-[(3R,5S)-1-(1-benzofuran-3-carbonyl)-5-[[1-[(2,6-difluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 76314526
US10640495, Example I-149
CID 135230663
5-(2-furyl)-N-[1-(2-methylbenzyl)-1H-pyrazol-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2945110
Ethyl 3-[({[1-(4-fluorophenyl)-3-phenyl-1H-pyrazol-5-YL]carbamoyl}methyl)[(furan-2-YL)methyl]carbamoyl]propanoate
CID 4304446
1-[(3S,4R)-1-[(5-cyanofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359173
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
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359212
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[1-(furan-2-yl)ethyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359215
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359232
1-[(3S,4R)-1-[(4-bromofuran-2-yl)methyl]-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359320
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359321
1-[(3S,4R)-4-(3,4-difluorophenyl)-1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 130359322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate?
The IUPAC name of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate (CID 130359178) is methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate.
What is the SMILES notation for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate?
The canonical SMILES for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate is COC(=O)C(c1ccco1)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 methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate?
The InChIKey is FKXDTQKDSUPDGX-DYDTVPTHSA-N. The full InChI is InChI=1S/C32H31F2N7O4/c1-19-28(21-15-35-39(2)16-21)38-41(22-8-5-4-6-9-22)30(19)37-32(43)36-26-18-40(29(31(42)44-3)27-10-7-13-45-27)17-23(26)20-11-12-24(33)25(34)14-20/h4-16,23,26,29H,17-18H2,1-3H3,(H2,36,37,43)/t23-,26+,29?/m0/s1.
What are the key properties of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate?
methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate has a molecular weight of 615.64 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]carbamoylamino]pyrrolidin-1-yl]-2-(furan-2-yl)acetate is sourced from PubChem (CID 130359178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).