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

C27H30ClF2N5O4 — CID 162458506

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

N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide (PubChem CID 162458506) has the molecular formula C27H30ClF2N5O4 and a molecular weight of 562.02 g/mol. Its IUPAC name is N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide
• PubChem CID: 162458506
• Molecular Formula: C27H30ClF2N5O4
• Molecular Weight: 562.02 g/mol
• Exact Mass: 561.20
• IUPAC Name: N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide
• SMILES: O=C(NCC(O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1)c1ccnc(NC2CC(C(F)F)C2)c1
• InChI: InChI=1S/C27H30ClF2N5O4/c28-25-22-4-6-35(12-17(22)1-2-23(25)38-14-21-11-31-15-39-21)13-20(36)10-33-27(37)16-3-5-32-24(9-16)34-19-7-18(8-19)26(29)30/h1-3,5,9,11,15,18-20,26,36H,4,6-8,10,12-14H2,(H,32,34)(H,33,37)
• InChIKey: DTWCSXJOZYKRNH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 112.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.02
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide (CID 162458506) is N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide.

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

The canonical SMILES for N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide is O=C(NCC(O)CN1CCc2c(ccc(OCc3cnco3)c2Cl)C1)c1ccnc(NC2CC(C(F)F)C2)c1.

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

The InChIKey is DTWCSXJOZYKRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF2N5O4/c28-25-22-4-6-35(12-17(22)1-2-23(25)38-14-21-11-31-15-39-21)13-20(36)10-33-27(37)16-3-5-32-24(9-16)34-19-7-18(8-19)26(29)30/h1-3,5,9,11,15,18-20,26,36H,4,6-8,10,12-14H2,(H,32,34)(H,33,37).

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

N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide has a molecular weight of 562.02 g/mol, XLogP of 3.91, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-[[3-(difluoromethyl)cyclobutyl]amino]pyridine-4-carboxamide is sourced from PubChem (CID 162458506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).