N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

C31H32ClFN6O5 — CID 175260363

IUPACN-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3)[C@]2(F)Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C31H32ClFN6O5/c1-38-18-22(28(42)39(2)29(38)43)26(41)37-30(15-7-10-23(31(30,32)33)19-8-5-4-6-9-19)24-13-11-20(27(36-24)44-3)16-34-17-21-12-14-25(40)35-21/h4-11,13,15,18,21,34H,12,14,16-17H2,1-3H3,(H,35,40)(H,37,41)/t21?,30?,31-/m1/s1
InChIKeyQOPOLWRRONTMNA-OCWCROJASA-N
MW623.09 g/mol
LogP2.04
Rot. Bonds9

About N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide

N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 175260363) has the molecular formula C31H32ClFN6O5 and a molecular weight of 623.09 g/mol. Its IUPAC name is N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID175260363
Molecular FormulaC31H32ClFN6O5
Molecular Weight623.09 g/mol
Exact Mass622.21
IUPAC NameN-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCOc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3)[C@]2(F)Cl)ccc1CNCC1CCC(=O)N1
InChIInChI=1S/C31H32ClFN6O5/c1-38-18-22(28(42)39(2)29(38)43)26(41)37-30(15-7-10-23(31(30,32)33)19-8-5-4-6-9-19)24-13-11-20(27(36-24)44-3)16-34-17-21-12-14-25(40)35-21/h4-11,13,15,18,21,34H,12,14,16-17H2,1-3H3,(H,35,40)(H,37,41)/t21?,30?,31-/m1/s1
InChIKeyQOPOLWRRONTMNA-OCWCROJASA-N
XLogP2.04
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.09
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide (CID 175260363) is N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is COc1nc(C2(NC(=O)c3cn(C)c(=O)n(C)c3=O)C=CC=C(c3ccccc3)[C@]2(F)Cl)ccc1CNCC1CCC(=O)N1.
What is the InChIKey of N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is QOPOLWRRONTMNA-OCWCROJASA-N. The full InChI is InChI=1S/C31H32ClFN6O5/c1-38-18-22(28(42)39(2)29(38)43)26(41)37-30(15-7-10-23(31(30,32)33)19-8-5-4-6-9-19)24-13-11-20(27(36-24)44-3)16-34-17-21-12-14-25(40)35-21/h4-11,13,15,18,21,34H,12,14,16-17H2,1-3H3,(H,35,40)(H,37,41)/t21?,30?,31-/m1/s1.
What are the key properties of N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide?
N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 623.09 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-6-chloro-6-fluoro-1-[6-methoxy-5-[[(5-oxopyrrolidin-2-yl)methylamino]methyl]-2-pyridinyl]-5-phenylcyclohexa-2,4-dien-1-yl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 175260363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).