2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide

C27H35FN6O3 — CID 138466108

IUPAC2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCNC(=O)c1cc(OC)c2c(nc(-c3ccc(N4[C@@H](C)CC[C@@H]4C)nc3)n2C[C@@H]2CN(C)CCO2)c1F
InChIInChI=1S/C27H35FN6O3/c1-16-6-7-17(2)34(16)22-9-8-18(13-30-22)26-31-24-23(28)20(27(35)29-3)12-21(36-5)25(24)33(26)15-19-14-32(4)10-11-37-19/h8-9,12-13,16-17,19H,6-7,10-11,14-15H2,1-5H3,(H,29,35)/t16-,17-,19-/m0/s1
InChIKeyVIZOXBJINXVKCC-LNLFQRSKSA-N
MW510.61 g/mol
LogP3.31
Rot. Bonds6

About 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide

2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 138466108) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID138466108
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCNC(=O)c1cc(OC)c2c(nc(-c3ccc(N4[C@@H](C)CC[C@@H]4C)nc3)n2C[C@@H]2CN(C)CCO2)c1F
InChIInChI=1S/C27H35FN6O3/c1-16-6-7-17(2)34(16)22-9-8-18(13-30-22)26-31-24-23(28)20(27(35)29-3)12-21(36-5)25(24)33(26)15-19-14-32(4)10-11-37-19/h8-9,12-13,16-17,19H,6-7,10-11,14-15H2,1-5H3,(H,29,35)/t16-,17-,19-/m0/s1
InChIKeyVIZOXBJINXVKCC-LNLFQRSKSA-N
XLogP3.31
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide (CID 138466108) is 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide is CNC(=O)c1cc(OC)c2c(nc(-c3ccc(N4[C@@H](C)CC[C@@H]4C)nc3)n2C[C@@H]2CN(C)CCO2)c1F.
What is the InChIKey of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is VIZOXBJINXVKCC-LNLFQRSKSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-16-6-7-17(2)34(16)22-9-8-18(13-30-22)26-31-24-23(28)20(27(35)29-3)12-21(36-5)25(24)33(26)15-19-14-32(4)10-11-37-19/h8-9,12-13,16-17,19H,6-7,10-11,14-15H2,1-5H3,(H,29,35)/t16-,17-,19-/m0/s1.
What are the key properties of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide?
2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-N-methyl-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 138466108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).