6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H26FN5O2S — CID 130247947

IUPAC6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCC[C@@H]3C#N)n1)CC2
InChIInChI=1S/C31H26FN5O2S/c1-19-7-4-10-23(32)28(19)35-30(38)26-17-20-14-16-37(25-12-3-2-9-22(25)29(20)40-26)31(39)24-11-5-13-27(34-24)36-15-6-8-21(36)18-33/h2-5,7,9-13,17,21H,6,8,14-16H2,1H3,(H,35,38)/t21-/m1/s1
InChIKeyJRPHJYGQLDZMJW-OAQYLSRUSA-N
MW551.65 g/mol
LogP6.21
Rot. Bonds4

About 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247947) has the molecular formula C31H26FN5O2S and a molecular weight of 551.65 g/mol. Its IUPAC name is 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130247947
Molecular FormulaC31H26FN5O2S
Molecular Weight551.65 g/mol
Exact Mass551.18
IUPAC Name6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCC[C@@H]3C#N)n1)CC2
InChIInChI=1S/C31H26FN5O2S/c1-19-7-4-10-23(32)28(19)35-30(38)26-17-20-14-16-37(25-12-3-2-9-22(25)29(20)40-26)31(39)24-11-5-13-27(34-24)36-15-6-8-21(36)18-33/h2-5,7,9-13,17,21H,6,8,14-16H2,1H3,(H,35,38)/t21-/m1/s1
InChIKeyJRPHJYGQLDZMJW-OAQYLSRUSA-N
XLogP6.21
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247947) is 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(N3CCC[C@@H]3C#N)n1)CC2.
What is the InChIKey of 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is JRPHJYGQLDZMJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H26FN5O2S/c1-19-7-4-10-23(32)28(19)35-30(38)26-17-20-14-16-37(25-12-3-2-9-22(25)29(20)40-26)31(39)24-11-5-13-27(34-24)36-15-6-8-21(36)18-33/h2-5,7,9-13,17,21H,6,8,14-16H2,1H3,(H,35,38)/t21-/m1/s1.
What are the key properties of 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(2R)-2-cyanopyrrolidin-1-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130247947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).