10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C35H39FN6O3 — CID 58043999

IUPAC10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1CCC[C@@H]1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H39FN6O3/c1-35(2)16-22-13-30-34(45)42(11-10-41(30)31(22)17-35)29-15-24(36)14-25(26(29)20-43)23-12-27(33(44)40(4)19-23)38-32-8-7-21(18-37-32)28-6-5-9-39(28)3/h7-8,12-15,18-19,28,43H,5-6,9-11,16-17,20H2,1-4H3,(H,37,38)/t28-/m1/s1
InChIKeyQPCRZCGEDLLNBJ-MUUNZHRXSA-N
MW610.73 g/mol
LogP5.18
Rot. Bonds6

About 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 58043999) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID58043999
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Name10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1CCC[C@@H]1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C35H39FN6O3/c1-35(2)16-22-13-30-34(45)42(11-10-41(30)31(22)17-35)29-15-24(36)14-25(26(29)20-43)23-12-27(33(44)40(4)19-23)38-32-8-7-21(18-37-32)28-6-5-9-39(28)3/h7-8,12-15,18-19,28,43H,5-6,9-11,16-17,20H2,1-4H3,(H,37,38)/t28-/m1/s1
InChIKeyQPCRZCGEDLLNBJ-MUUNZHRXSA-N
XLogP5.18
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 58043999) is 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CN1CCC[C@@H]1c1ccc(Nc2cc(-c3cc(F)cc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is QPCRZCGEDLLNBJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-35(2)16-22-13-30-34(45)42(11-10-41(30)31(22)17-35)29-15-24(36)14-25(26(29)20-43)23-12-27(33(44)40(4)19-23)38-32-8-7-21(18-37-32)28-6-5-9-39(28)3/h7-8,12-15,18-19,28,43H,5-6,9-11,16-17,20H2,1-4H3,(H,37,38)/t28-/m1/s1.
What are the key properties of 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 610.73 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-[(2R)-1-methylpyrrolidin-2-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 58043999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).