N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide

C33H38ClN5O4 — CID 170697066

About N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide

N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide (PubChem CID 170697066) has the molecular formula C33H38ClN5O4 and a molecular weight of 604.15 g/mol. Its IUPAC name is N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide
• PubChem CID: 170697066
• Molecular Formula: C33H38ClN5O4
• Molecular Weight: 604.15 g/mol
• Exact Mass: 603.26
• IUPAC Name: N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide
• SMILES: COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC[C@H](C)O)cn4)c3C)c2Cl)ccc1CNC[C@H](C)O
• InChI: InChI=1S/C33H38ClN5O4/c1-20(40)15-35-17-23-8-11-29(38-18-23)33(42)39-28-7-5-6-26(22(28)3)27-12-13-37-32(31(27)34)24-9-10-25(30(14-24)43-4)19-36-16-21(2)41/h5-14,18,20-21,35-36,40-41H,15-17,19H2,1-4H3,(H,39,42)/t20-,21-/m0/s1
• InChIKey: SEBJBAAWRKPOHD-SFTDATJTSA-N
• XLogP: 4.97
• TPSA: 128.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.15
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide (CID 170697066) is N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide is COc1cc(-c2nccc(-c3cccc(NC(=O)c4ccc(CNC[C@H](C)O)cn4)c3C)c2Cl)ccc1CNC[C@H](C)O.

What is the InChIKey of N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide?

The InChIKey is SEBJBAAWRKPOHD-SFTDATJTSA-N. The full InChI is InChI=1S/C33H38ClN5O4/c1-20(40)15-35-17-23-8-11-29(38-18-23)33(42)39-28-7-5-6-26(22(28)3)27-12-13-37-32(31(27)34)24-9-10-25(30(14-24)43-4)19-36-16-21(2)41/h5-14,18,20-21,35-36,40-41H,15-17,19H2,1-4H3,(H,39,42)/t20-,21-/m0/s1.

What are the key properties of N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide?

N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide has a molecular weight of 604.15 g/mol, XLogP of 4.97, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-chloro-2-[4-[[[(2S)-2-hydroxypropyl]amino]methyl]-3-methoxyphenyl]-4-pyridinyl]-2-methylphenyl]-5-[[[(2S)-2-hydroxypropyl]amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 170697066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).