6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile

C28H31FN8O — CID 175137459

IUPAC6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1nc2c(cc1F)c(N1CCNC[C@@H]1C)c(C#N)c(=O)n2C[C@@H]1CCCN1C
InChIInChI=1S/C28H31FN8O/c1-16-6-7-23-21(14-32-34-23)24(16)25-22(29)11-19-26(36-10-8-31-13-17(36)2)20(12-30)28(38)37(27(19)33-25)15-18-5-4-9-35(18)3/h6-7,11,14,17-18,31H,4-5,8-10,13,15H2,1-3H3,(H,32,34)/t17-,18-/m0/s1
InChIKeyMZOYVZJDLAIBIR-ROUUACIJSA-N
MW514.61 g/mol
LogP3.15
Rot. Bonds4

About 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile

6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 175137459) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile
PubChem CID175137459
Molecular FormulaC28H31FN8O
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC Name6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1nc2c(cc1F)c(N1CCNC[C@@H]1C)c(C#N)c(=O)n2C[C@@H]1CCCN1C
InChIInChI=1S/C28H31FN8O/c1-16-6-7-23-21(14-32-34-23)24(16)25-22(29)11-19-26(36-10-8-31-13-17(36)2)20(12-30)28(38)37(27(19)33-25)15-18-5-4-9-35(18)3/h6-7,11,14,17-18,31H,4-5,8-10,13,15H2,1-3H3,(H,32,34)/t17-,18-/m0/s1
InChIKeyMZOYVZJDLAIBIR-ROUUACIJSA-N
XLogP3.15
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
The IUPAC name of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 175137459) is 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile.
What is the SMILES notation for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
The canonical SMILES for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile is Cc1ccc2[nH]ncc2c1-c1nc2c(cc1F)c(N1CCNC[C@@H]1C)c(C#N)c(=O)n2C[C@@H]1CCCN1C.
What is the InChIKey of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
The InChIKey is MZOYVZJDLAIBIR-ROUUACIJSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-16-6-7-23-21(14-32-34-23)24(16)25-22(29)11-19-26(36-10-8-31-13-17(36)2)20(12-30)28(38)37(27(19)33-25)15-18-5-4-9-35(18)3/h6-7,11,14,17-18,31H,4-5,8-10,13,15H2,1-3H3,(H,32,34)/t17-,18-/m0/s1.
What are the key properties of 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 514.61 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-[(2S)-2-methylpiperazin-1-yl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 175137459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).