benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride

C99H99ClF8N18O4 — CID 160644345

IUPACbenzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1.Cl.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1)OCc1ccccc1
InChIInChI=1S/C32H31F2N7O.C25H25F2N7O.C25H24F2N2O2.C17H18F2N2.ClH/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;1-15-23(17-11-29-33(2)14-17)32-34(18-6-4-3-5-7-18)24(15)31-25(35)30-22-13-28-12-19(22)16-8-9-20(26)21(27)10-16;26-22-12-11-20(13-23(22)27)21-15-29(14-18-7-3-1-4-8-18)16-24(21)28-25(30)31-17-19-9-5-2-6-10-19;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);3-11,14,19,22,28H,12-13H2,1-2H3,(H2,30,31,35);1-13,21,24H,14-17H2,(H,28,30);1-8,14,17H,9-11,20H2;1H/t26-,29+;19-,22+;21-,24+;14-,17+;/m0000./s1
InChIKeyVLVFSBMRDRBYME-AHOQEKQDSA-N
MW1792.44 g/mol
LogP17.56
Rot. Bonds21

About benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride

benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride (PubChem CID 160644345) has the molecular formula C99H99ClF8N18O4 and a molecular weight of 1792.44 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride
PubChem CID160644345
Molecular FormulaC99H99ClF8N18O4
Molecular Weight1792.44 g/mol
Exact Mass1790.77
IUPAC Namebenzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride
SMILESCc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1.Cl.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1)OCc1ccccc1
InChIInChI=1S/C32H31F2N7O.C25H25F2N7O.C25H24F2N2O2.C17H18F2N2.ClH/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;1-15-23(17-11-29-33(2)14-17)32-34(18-6-4-3-5-7-18)24(15)31-25(35)30-22-13-28-12-19(22)16-8-9-20(26)21(27)10-16;26-22-12-11-20(13-23(22)27)21-15-29(14-18-7-3-1-4-8-18)16-24(21)28-25(30)31-17-19-9-5-2-6-10-19;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);3-11,14,19,22,28H,12-13H2,1-2H3,(H2,30,31,35);1-13,21,24H,14-17H2,(H,28,30);1-8,14,17H,9-11,20H2;1H/t26-,29+;19-,22+;21-,24+;14-,17+;/m0000./s1
InChIKeyVLVFSBMRDRBYME-AHOQEKQDSA-N
XLogP17.56
TPSA239.64 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001792.44
LogP ≤ 517.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride?
The IUPAC name of benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride (CID 160644345) is benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride.
What is the SMILES notation for benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride?
The canonical SMILES for benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride is Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1CNC[C@H]1c1ccc(F)c(F)c1.Cl.N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1.O=C(N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride?
The InChIKey is VLVFSBMRDRBYME-AHOQEKQDSA-N. The full InChI is InChI=1S/C32H31F2N7O.C25H25F2N7O.C25H24F2N2O2.C17H18F2N2.ClH/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;1-15-23(17-11-29-33(2)14-17)32-34(18-6-4-3-5-7-18)24(15)31-25(35)30-22-13-28-12-19(22)16-8-9-20(26)21(27)10-16;26-22-12-11-20(13-23(22)27)21-15-29(14-18-7-3-1-4-8-18)16-24(21)28-25(30)31-17-19-9-5-2-6-10-19;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);3-11,14,19,22,28H,12-13H2,1-2H3,(H2,30,31,35);1-13,21,24H,14-17H2,(H,28,30);1-8,14,17H,9-11,20H2;1H/t26-,29+;19-,22+;21-,24+;14-,17+;/m0000./s1.
What are the key properties of benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride?
benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride has a molecular weight of 1792.44 g/mol, XLogP of 17.56, 21 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-1-benzyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate;(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;1-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea;hydrochloride is sourced from PubChem (CID 160644345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).