trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide

C25H22ClFN6O2 — CID 175483248

About trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide (PubChem CID 175483248) has the molecular formula C25H22ClFN6O2 and a molecular weight of 492.94 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 175483248
• Molecular Formula: C25H22ClFN6O2
• Molecular Weight: 492.94 g/mol
• Exact Mass: 492.15
• IUPAC Name: trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3ccnn3C3NCCO3)ncc2c(Cl)c1F
• InChI: InChI=1S/C25H22ClFN6O2/c1-13-2-4-28-11-18(13)16-8-14-9-21(30-12-19(14)22(26)23(16)27)32-24(34)17-10-15(17)20-3-5-31-33(20)25-29-6-7-35-25/h2-5,8-9,11-12,15,17,25,29H,6-7,10H2,1H3,(H,30,32,34)/t15-,17-,25?/m1/s1
• InChIKey: PAPPEPPKCJZSLW-CQAMJKHTSA-N
• XLogP: 4.41
• TPSA: 93.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.94
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide (CID 175483248) is trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@@H]3C[C@H]3c3ccnn3C3NCCO3)ncc2c(Cl)c1F.

What is the InChIKey of trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide?

The InChIKey is PAPPEPPKCJZSLW-CQAMJKHTSA-N. The full InChI is InChI=1S/C25H22ClFN6O2/c1-13-2-4-28-11-18(13)16-8-14-9-21(30-12-19(14)22(26)23(16)27)32-24(34)17-10-15(17)20-3-5-31-33(20)25-29-6-7-35-25/h2-5,8-9,11-12,15,17,25,29H,6-7,10H2,1H3,(H,30,32,34)/t15-,17-,25?/m1/s1.

What are the key properties of trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide?

trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 492.94 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[8-chloro-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[2-(1,3-oxazolidin-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175483248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).