benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C75H72F6N10O4 — CID 162262645

IUPACbenzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.O=C(OCc1ccccc1)C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C32H31F2N7O.C26H23F2NO3.C17H18F2N2/c1-21-30(24-16-35-39(2)18-24)38-41(25-11-7-4-8-12-25)31(21)37-32(42)36-29-20-40(17-22-9-5-3-6-10-22)19-26(29)23-13-14-27(33)28(34)15-23;27-23-12-11-20(13-24(23)28)21-15-29(14-18-7-3-1-4-8-18)16-22(21)25(30)26(31)32-17-19-9-5-2-6-10-19;18-15-7-6-13(8-16(15)19)14-10-21(11-17(14)20)9-12-4-2-1-3-5-12/h3-16,18,26,29H,17,19-20H2,1-2H3,(H2,36,37,42);1-13,21-22H,14-17H2;1-8,14,17H,9-11,20H2/t26-,29+;21-,22+;14-,17+/m000/s1
InChIKeyZZLPFTIAJOKNQA-NUTDYNAVSA-N
MW1291.45 g/mol
LogP13.03
Rot. Bonds17

About benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 162262645) has the molecular formula C75H72F6N10O4 and a molecular weight of 1291.45 g/mol. Its IUPAC name is benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Namebenzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID162262645
Molecular FormulaC75H72F6N10O4
Molecular Weight1291.45 g/mol
Exact Mass1290.56
IUPAC Namebenzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.O=C(OCc1ccccc1)C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C32H31F2N7O.C26H23F2NO3.C17H18F2N2/c1-21-30(24-16-35-39(2)18-24)38-41(25-11-7-4-8-12-25)31(21)37-32(42)36-29-20-40(17-22-9-5-3-6-10-22)19-26(29)23-13-14-27(33)28(34)15-23;27-23-12-11-20(13-24(23)28)21-15-29(14-18-7-3-1-4-8-18)16-22(21)25(30)26(31)32-17-19-9-5-2-6-10-19;18-15-7-6-13(8-16(15)19)14-10-21(11-17(14)20)9-12-4-2-1-3-5-12/h3-16,18,26,29H,17,19-20H2,1-2H3,(H2,36,37,42);1-13,21-22H,14-17H2;1-8,14,17H,9-11,20H2/t26-,29+;21-,22+;14-,17+/m000/s1
InChIKeyZZLPFTIAJOKNQA-NUTDYNAVSA-N
XLogP13.03
TPSA155.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.45
LogP ≤ 513.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 162262645) is benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.O=C(OCc1ccccc1)C(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is ZZLPFTIAJOKNQA-NUTDYNAVSA-N. The full InChI is InChI=1S/C32H31F2N7O.C26H23F2NO3.C17H18F2N2/c1-21-30(24-16-35-39(2)18-24)38-41(25-11-7-4-8-12-25)31(21)37-32(42)36-29-20-40(17-22-9-5-3-6-10-22)19-26(29)23-13-14-27(33)28(34)15-23;27-23-12-11-20(13-24(23)28)21-15-29(14-18-7-3-1-4-8-18)16-22(21)25(30)26(31)32-17-19-9-5-2-6-10-19;18-15-7-6-13(8-16(15)19)14-10-21(11-17(14)20)9-12-4-2-1-3-5-12/h3-16,18,26,29H,17,19-20H2,1-2H3,(H2,36,37,42);1-13,21-22H,14-17H2;1-8,14,17H,9-11,20H2/t26-,29+;21-,22+;14-,17+/m000/s1.
What are the key properties of benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 1291.45 g/mol, XLogP of 13.03, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-2-oxoacetate;(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-amine;1-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 162262645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).