N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide

C25H16ClF4N5O — CID 138690495

About N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide

N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide (PubChem CID 138690495) has the molecular formula C25H16ClF4N5O and a molecular weight of 513.88 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide
• PubChem CID: 138690495
• Molecular Formula: C25H16ClF4N5O
• Molecular Weight: 513.88 g/mol
• Exact Mass: 513.10
• IUPAC Name: N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide
• SMILES: O=C(NCc1cc2c(Cl)c[nH]c2nc1F)c1ccnc(Cc2ccc3ncc(C(F)(F)F)cc3c2)c1
• InChI: InChI=1S/C25H16ClF4N5O/c26-20-12-33-23-19(20)9-16(22(27)35-23)10-34-24(36)14-3-4-31-18(8-14)6-13-1-2-21-15(5-13)7-17(11-32-21)25(28,29)30/h1-5,7-9,11-12H,6,10H2,(H,33,35)(H,34,36)
• InChIKey: NULHDUQMFJHUDJ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.88
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide?

The IUPAC name of N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide (CID 138690495) is N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide?

The canonical SMILES for N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide is O=C(NCc1cc2c(Cl)c[nH]c2nc1F)c1ccnc(Cc2ccc3ncc(C(F)(F)F)cc3c2)c1.

What is the InChIKey of N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide?

The InChIKey is NULHDUQMFJHUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF4N5O/c26-20-12-33-23-19(20)9-16(22(27)35-23)10-34-24(36)14-3-4-31-18(8-14)6-13-1-2-21-15(5-13)7-17(11-32-21)25(28,29)30/h1-5,7-9,11-12H,6,10H2,(H,33,35)(H,34,36).

What are the key properties of N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide?

N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide has a molecular weight of 513.88 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-6-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-2-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 138690495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).