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

C26H33FN6O3 — CID 142541487

IUPAC2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCOc1cc(C(N)=O)c(F)c2nc(-c3ccc(N4[C@@H](C)CC[C@@H]4C)nc3)n(C[C@@H]3CN(C)CCO3)c12
InChIInChI=1S/C26H33FN6O3/c1-15-5-6-16(2)33(15)21-8-7-17(12-29-21)26-30-23-22(27)19(25(28)34)11-20(35-4)24(23)32(26)14-18-13-31(3)9-10-36-18/h7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1-4H3,(H2,28,34)/t15-,16-,18-/m0/s1
InChIKeyQUKQSPUGADQSJL-BQFCYCMXSA-N
MW496.59 g/mol
LogP3.05
Rot. Bonds6

About 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-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-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 142541487) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-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-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
PubChem CID142541487
Molecular FormulaC26H33FN6O3
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Name2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide
SMILESCOc1cc(C(N)=O)c(F)c2nc(-c3ccc(N4[C@@H](C)CC[C@@H]4C)nc3)n(C[C@@H]3CN(C)CCO3)c12
InChIInChI=1S/C26H33FN6O3/c1-15-5-6-16(2)33(15)21-8-7-17(12-29-21)26-30-23-22(27)19(25(28)34)11-20(35-4)24(23)32(26)14-18-13-31(3)9-10-36-18/h7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1-4H3,(H2,28,34)/t15-,16-,18-/m0/s1
InChIKeyQUKQSPUGADQSJL-BQFCYCMXSA-N
XLogP3.05
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-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-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-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide (CID 142541487) is 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-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-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-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide is COc1cc(C(N)=O)c(F)c2nc(-c3ccc(N4[C@@H](C)CC[C@@H]4C)nc3)n(C[C@@H]3CN(C)CCO3)c12.
What is the InChIKey of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide?
The InChIKey is QUKQSPUGADQSJL-BQFCYCMXSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-15-5-6-16(2)33(15)21-8-7-17(12-29-21)26-30-23-22(27)19(25(28)34)11-20(35-4)24(23)32(26)14-18-13-31(3)9-10-36-18/h7-8,11-12,15-16,18H,5-6,9-10,13-14H2,1-4H3,(H2,28,34)/t15-,16-,18-/m0/s1.
What are the key properties of 2-[6-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]-4-fluoro-7-methoxy-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-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 3.05, 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-1-[[(2S)-4-methylmorpholin-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 142541487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).