methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate

C28H31F2N5O4 — CID 71014448

About methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate

methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate (PubChem CID 71014448) has the molecular formula C28H31F2N5O4 and a molecular weight of 539.58 g/mol. Its IUPAC name is methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate
• PubChem CID: 71014448
• Molecular Formula: C28H31F2N5O4
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.23
• IUPAC Name: methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate
• SMILES: COCC(C(=O)OC)N1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C28H31F2N5O4/c1-38-16-25(27(36)39-2)34-14-20(17-11-12-21(29)22(30)13-17)24(15-34)31-28(37)32-26-19-9-6-10-23(19)33-35(26)18-7-4-3-5-8-18/h3-5,7-8,11-13,20,24-25H,6,9-10,14-16H2,1-2H3,(H2,31,32,37)/t20-,24+,25?/m0/s1
• InChIKey: IRQORBOLDUZQEE-XYIWRZFDSA-N
• XLogP: 3.42
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate?

The IUPAC name of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate (CID 71014448) is methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate.

What is the SMILES notation for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate?

The canonical SMILES for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate is COCC(C(=O)OC)N1C[C@@H](NC(=O)Nc2c3c(nn2-c2ccccc2)CCC3)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate?

The InChIKey is IRQORBOLDUZQEE-XYIWRZFDSA-N. The full InChI is InChI=1S/C28H31F2N5O4/c1-38-16-25(27(36)39-2)34-14-20(17-11-12-21(29)22(30)13-17)24(15-34)31-28(37)32-26-19-9-6-10-23(19)33-35(26)18-7-4-3-5-8-18/h3-5,7-8,11-13,20,24-25H,6,9-10,14-16H2,1-2H3,(H2,31,32,37)/t20-,24+,25?/m0/s1.

What are the key properties of methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate?

methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate has a molecular weight of 539.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3R,4S)-3-(3,4-difluorophenyl)-4-[(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)carbamoylamino]pyrrolidin-1-yl]-3-methoxypropanoate is sourced from PubChem (CID 71014448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).