3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine

C28H32ClFN4O — CID 174488011

About 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine

3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine (PubChem CID 174488011) has the molecular formula C28H32ClFN4O and a molecular weight of 495.04 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine
• PubChem CID: 174488011
• Molecular Formula: C28H32ClFN4O
• Molecular Weight: 495.04 g/mol
• Exact Mass: 494.22
• IUPAC Name: 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine
• SMILES: Nc1ncc(-c2ccc(CN3CCC[C@H]3CN3CCCC3)cc2)cc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C28H32ClFN4O/c29-25-6-3-7-26(30)24(25)19-35-27-15-22(16-32-28(27)31)21-10-8-20(9-11-21)17-34-14-4-5-23(34)18-33-12-1-2-13-33/h3,6-11,15-16,23H,1-2,4-5,12-14,17-19H2,(H2,31,32)/t23-/m0/s1
• InChIKey: JKZWWIMODKDJPH-QHCPKHFHSA-N
• XLogP: 5.76
• TPSA: 54.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.04
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine?

The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine (CID 174488011) is 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine.

What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine?

The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine is Nc1ncc(-c2ccc(CN3CCC[C@H]3CN3CCCC3)cc2)cc1OCc1c(F)cccc1Cl.

What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine?

The InChIKey is JKZWWIMODKDJPH-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32ClFN4O/c29-25-6-3-7-26(30)24(25)19-35-27-15-22(16-32-28(27)31)21-10-8-20(9-11-21)17-34-14-4-5-23(34)18-33-12-1-2-13-33/h3,6-11,15-16,23H,1-2,4-5,12-14,17-19H2,(H2,31,32)/t23-/m0/s1.

What are the key properties of 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine?

3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine has a molecular weight of 495.04 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-fluorophenyl)methoxy]-5-[4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]pyridin-2-amine is sourced from PubChem (CID 174488011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).