3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine

C29H25ClF4N4O2 — CID 118192707

About 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine

3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 118192707) has the molecular formula C29H25ClF4N4O2 and a molecular weight of 572.99 g/mol. Its IUPAC name is 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 118192707
• Molecular Formula: C29H25ClF4N4O2
• Molecular Weight: 572.99 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
• SMILES: COc1ccc(CNc2nccc(C(F)(F)F)c2CNc2cc3c(cc2Cl)CCC(c2ncccc2F)O3)cc1
• InChI: InChI=1S/C29H25ClF4N4O2/c1-39-19-7-4-17(5-8-19)15-38-28-20(21(10-12-36-28)29(32,33)34)16-37-24-14-26-18(13-22(24)30)6-9-25(40-26)27-23(31)3-2-11-35-27/h2-5,7-8,10-14,25,37H,6,9,15-16H2,1H3,(H,36,38)
• InChIKey: XVYWCRZLHMSGTC-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 68.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.99
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine (CID 118192707) is 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine is COc1ccc(CNc2nccc(C(F)(F)F)c2CNc2cc3c(cc2Cl)CCC(c2ncccc2F)O3)cc1.

What is the InChIKey of 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine?

The InChIKey is XVYWCRZLHMSGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF4N4O2/c1-39-19-7-4-17(5-8-19)15-38-28-20(21(10-12-36-28)29(32,33)34)16-37-24-14-26-18(13-22(24)30)6-9-25(40-26)27-23(31)3-2-11-35-27/h2-5,7-8,10-14,25,37H,6,9,15-16H2,1H3,(H,36,38).

What are the key properties of 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine?

3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 572.99 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-chloro-2-(3-fluoro-2-pyridinyl)-3,4-dihydro-2H-chromen-7-yl]amino]methyl]-N-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118192707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).