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

C29H22FN5O2S — CID 130248471

IUPACN-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3cn[nH]c3)n1)CC2
InChIInChI=1S/C29H22FN5O2S/c1-17-6-4-8-21(30)26(17)34-28(36)25-14-18-12-13-35(24-11-3-2-7-20(24)27(18)38-25)29(37)23-10-5-9-22(33-23)19-15-31-32-16-19/h2-11,14-16H,12-13H2,1H3,(H,31,32)(H,34,36)
InChIKeyYQLPNRJFUOXOOA-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.10
Rot. Bonds4

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

N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130248471) has the molecular formula C29H22FN5O2S and a molecular weight of 523.59 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130248471
Molecular FormulaC29H22FN5O2S
Molecular Weight523.59 g/mol
Exact Mass523.15
IUPAC NameN-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3cn[nH]c3)n1)CC2
InChIInChI=1S/C29H22FN5O2S/c1-17-6-4-8-21(30)26(17)34-28(36)25-14-18-12-13-35(24-11-3-2-7-20(24)27(18)38-25)29(37)23-10-5-9-22(33-23)19-15-31-32-16-19/h2-11,14-16H,12-13H2,1H3,(H,31,32)(H,34,36)
InChIKeyYQLPNRJFUOXOOA-UHFFFAOYSA-N
XLogP6.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130248471) is N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(-c3cn[nH]c3)n1)CC2.
What is the InChIKey of N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is YQLPNRJFUOXOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O2S/c1-17-6-4-8-21(30)26(17)34-28(36)25-14-18-12-13-35(24-11-3-2-7-20(24)27(18)38-25)29(37)23-10-5-9-22(33-23)19-15-31-32-16-19/h2-11,14-16H,12-13H2,1H3,(H,31,32)(H,34,36).
What are the key properties of N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-6-methylphenyl)-6-[6-(1H-pyrazol-4-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130248471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).