2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

C30H28ClF3N6O2 — CID 59022558

About 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide

2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (PubChem CID 59022558) has the molecular formula C30H28ClF3N6O2 and a molecular weight of 597.04 g/mol. Its IUPAC name is 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
• PubChem CID: 59022558
• Molecular Formula: C30H28ClF3N6O2
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.19
• IUPAC Name: 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide
• SMILES: CC(C)NC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(c1-c1ccccc1)CCCCC2
• InChI: InChI=1S/C30H28ClF3N6O2/c1-17(2)36-29(42)25-24(18-10-5-3-6-11-18)19-12-7-4-8-14-21(19)37-26(25)38-28(41)22-16-23(30(32,33)34)39-40(22)27-20(31)13-9-15-35-27/h3,5-6,9-11,13,15-17H,4,7-8,12,14H2,1-2H3,(H,36,42)(H,37,38,41)
• InChIKey: LEEQAMYZZLKZQM-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?

The IUPAC name of 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide (CID 59022558) is 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?

The canonical SMILES for 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is CC(C)NC(=O)c1c(NC(=O)c2cc(C(F)(F)F)nn2-c2ncccc2Cl)nc2c(c1-c1ccccc1)CCCCC2.

What is the InChIKey of 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?

The InChIKey is LEEQAMYZZLKZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClF3N6O2/c1-17(2)36-29(42)25-24(18-10-5-3-6-11-18)19-12-7-4-8-14-21(19)37-26(25)38-28(41)22-16-23(30(32,33)34)39-40(22)27-20(31)13-9-15-35-27/h3,5-6,9-11,13,15-17H,4,7-8,12,14H2,1-2H3,(H,36,42)(H,37,38,41).

What are the key properties of 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide?

2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide has a molecular weight of 597.04 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-phenyl-N-propan-2-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carboxamide is sourced from PubChem (CID 59022558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).