N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide

C34H38FN5O4 — CID 175703935

IUPACN-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(C3=CC=C[C@H](NC(=O)c4cncn(C)c4=O)C3(C)C)c2)cc(F)c1CNCC1CCC(=O)N1C
InChIInChI=1S/C34H38FN5O4/c1-34(2)27(10-7-11-30(34)38-32(42)26-19-37-20-39(3)33(26)43)22-9-6-8-21(14-22)23-15-28(35)25(29(16-23)44-5)18-36-17-24-12-13-31(41)40(24)4/h6-11,14-16,19-20,24,30,36H,12-13,17-18H2,1-5H3,(H,38,42)/t24?,30-/m0/s1
InChIKeyAYCVIRSQGNDMOI-FZNWDQQTSA-N
MW599.71 g/mol
LogP4.08
Rot. Bonds9

About N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide

N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide (PubChem CID 175703935) has the molecular formula C34H38FN5O4 and a molecular weight of 599.71 g/mol. Its IUPAC name is N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide
PubChem CID175703935
Molecular FormulaC34H38FN5O4
Molecular Weight599.71 g/mol
Exact Mass599.29
IUPAC NameN-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(C3=CC=C[C@H](NC(=O)c4cncn(C)c4=O)C3(C)C)c2)cc(F)c1CNCC1CCC(=O)N1C
InChIInChI=1S/C34H38FN5O4/c1-34(2)27(10-7-11-30(34)38-32(42)26-19-37-20-39(3)33(26)43)22-9-6-8-21(14-22)23-15-28(35)25(29(16-23)44-5)18-36-17-24-12-13-31(41)40(24)4/h6-11,14-16,19-20,24,30,36H,12-13,17-18H2,1-5H3,(H,38,42)/t24?,30-/m0/s1
InChIKeyAYCVIRSQGNDMOI-FZNWDQQTSA-N
XLogP4.08
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The IUPAC name of N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide (CID 175703935) is N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide is COc1cc(-c2cccc(C3=CC=C[C@H](NC(=O)c4cncn(C)c4=O)C3(C)C)c2)cc(F)c1CNCC1CCC(=O)N1C.
What is the InChIKey of N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide?
The InChIKey is AYCVIRSQGNDMOI-FZNWDQQTSA-N. The full InChI is InChI=1S/C34H38FN5O4/c1-34(2)27(10-7-11-30(34)38-32(42)26-19-37-20-39(3)33(26)43)22-9-6-8-21(14-22)23-15-28(35)25(29(16-23)44-5)18-36-17-24-12-13-31(41)40(24)4/h6-11,14-16,19-20,24,30,36H,12-13,17-18H2,1-5H3,(H,38,42)/t24?,30-/m0/s1.
What are the key properties of N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide?
N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-[3-[3-fluoro-5-methoxy-4-[[(1-methyl-5-oxopyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-6,6-dimethylcyclohexa-2,4-dien-1-yl]-1-methyl-6-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 175703935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).