(4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one

C27H29ClF2N4O2 — CID 168934743

IUPAC(4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one
SMILESC/N=C(/C1=C(N)[C@@H](C)N(C(=O)c2ccc(CC[C@H]3CNC(=O)C3)cc2Cl)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H29ClF2N4O2/c1-15-25(31)22(26(32-2)18-11-19(29)13-20(30)12-18)7-8-34(15)27(36)21-6-5-16(9-23(21)28)3-4-17-10-24(35)33-14-17/h5-6,9,11-13,15,17H,3-4,7-8,10,14,31H2,1-2H3,(H,33,35)/b32-26+/t15-,17-/m1/s1
InChIKeyKNFCCECPZMEXTD-JMSAPADRSA-N
MW515.00 g/mol
LogP4.25
Rot. Bonds6

About (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one

(4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one (PubChem CID 168934743) has the molecular formula C27H29ClF2N4O2 and a molecular weight of 515.00 g/mol. Its IUPAC name is (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one
PubChem CID168934743
Molecular FormulaC27H29ClF2N4O2
Molecular Weight515.00 g/mol
Exact Mass514.19
IUPAC Name(4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one
SMILESC/N=C(/C1=C(N)[C@@H](C)N(C(=O)c2ccc(CC[C@H]3CNC(=O)C3)cc2Cl)CC1)c1cc(F)cc(F)c1
InChIInChI=1S/C27H29ClF2N4O2/c1-15-25(31)22(26(32-2)18-11-19(29)13-20(30)12-18)7-8-34(15)27(36)21-6-5-16(9-23(21)28)3-4-17-10-24(35)33-14-17/h5-6,9,11-13,15,17H,3-4,7-8,10,14,31H2,1-2H3,(H,33,35)/b32-26+/t15-,17-/m1/s1
InChIKeyKNFCCECPZMEXTD-JMSAPADRSA-N
XLogP4.25
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.00
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one (CID 168934743) is (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one is C/N=C(/C1=C(N)[C@@H](C)N(C(=O)c2ccc(CC[C@H]3CNC(=O)C3)cc2Cl)CC1)c1cc(F)cc(F)c1.
What is the InChIKey of (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one?
The InChIKey is KNFCCECPZMEXTD-JMSAPADRSA-N. The full InChI is InChI=1S/C27H29ClF2N4O2/c1-15-25(31)22(26(32-2)18-11-19(29)13-20(30)12-18)7-8-34(15)27(36)21-6-5-16(9-23(21)28)3-4-17-10-24(35)33-14-17/h5-6,9,11-13,15,17H,3-4,7-8,10,14,31H2,1-2H3,(H,33,35)/b32-26+/t15-,17-/m1/s1.
What are the key properties of (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one?
(4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one has a molecular weight of 515.00 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[4-[(6R)-5-amino-4-[C-(3,5-difluorophenyl)-N-methylcarbonimidoyl]-6-methyl-3,6-dihydro-2H-pyridine-1-carbonyl]-3-chlorophenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 168934743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).