3-[(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 162458543

About 3-[(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

3-[(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 162458543) has the molecular formula C27H31ClFN5O4 and a molecular weight of 544.03 g/mol. Its IUPAC name is 3-[(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: 3-[(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: 162458543
• Molecular Formula: C27H31ClFN5O4
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.20
• IUPAC Name: 3-[(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: NC(=O)c1ccnc(NC2CCC(F)C2)c1C[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1
• InChI: InChI=1S/C27H31ClFN5O4/c28-25-21-6-8-34(12-16(21)1-4-24(25)37-14-20-11-31-15-38-20)13-19(35)10-23-22(26(30)36)5-7-32-27(23)33-18-3-2-17(29)9-18/h1,4-5,7,11,15,17-19,35H,2-3,6,8-10,12-14H2,(H2,30,36)(H,32,33)/t17?,18?,19-/m0/s1
• InChIKey: YXJIKHKVFCPLEY-ACBHZAAOSA-N
• XLogP: 3.67
• TPSA: 126.74 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	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(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 3-[(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 162458543) is 3-[(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 3-[(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 3-[(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 NC(=O)c1ccnc(NC2CCC(F)C2)c1C[C@H](O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1.

What is the InChIKey of 3-[(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 YXJIKHKVFCPLEY-ACBHZAAOSA-N. The full InChI is InChI=1S/C27H31ClFN5O4/c28-25-21-6-8-34(12-16(21)1-4-24(25)37-14-20-11-31-15-38-20)13-19(35)10-23-22(26(30)36)5-7-32-27(23)33-18-3-2-17(29)9-18/h1,4-5,7,11,15,17-19,35H,2-3,6,8-10,12-14H2,(H2,30,36)(H,32,33)/t17?,18?,19-/m0/s1.

What are the key properties of 3-[(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?

3-[(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 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(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 162458543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).