N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide

C27H31ClFN5O4 — CID 159359997

About N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide

N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide (PubChem CID 159359997) has the molecular formula C27H31ClFN5O4 and a molecular weight of 544.03 g/mol. Its IUPAC name is N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide
• PubChem CID: 159359997
• Molecular Formula: C27H31ClFN5O4
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide
• SMILES: O=C(NC[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1)c1ccnc(NC2CCC(F)C2)c1
• InChI: InChI=1S/C27H31ClFN5O4/c28-26-23-6-8-34(13-18(23)1-4-24(26)37-15-22-12-30-16-38-22)14-21(35)11-32-27(36)17-5-7-31-25(9-17)33-20-3-2-19(29)10-20/h1,4-5,7,9,12,16,19-21,35H,2-3,6,8,10-11,13-15H2,(H,31,33)(H,32,36)/t19?,20?,21-/m0/s1
• InChIKey: UJIVFQRXNSEAAS-CBNMVNINSA-N
• XLogP: 3.75
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide (CID 159359997) is N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide is O=C(NC[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1)c1ccnc(NC2CCC(F)C2)c1.

What is the InChIKey of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide?

The InChIKey is UJIVFQRXNSEAAS-CBNMVNINSA-N. The full InChI is InChI=1S/C27H31ClFN5O4/c28-26-23-6-8-34(13-18(23)1-4-24(26)37-15-22-12-30-16-38-22)14-21(35)11-32-27(36)17-5-7-31-25(9-17)33-20-3-2-19(29)10-20/h1,4-5,7,9,12,16,19-21,35H,2-3,6,8,10-11,13-15H2,(H,31,33)(H,32,36)/t19?,20?,21-/m0/s1.

What are the key properties of N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide?

N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide has a molecular weight of 544.03 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[(3-fluorocyclopentyl)amino]pyridine-4-carboxamide is sourced from PubChem (CID 159359997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).