tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

C30H33FN6O4 — CID 135342846

About tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate

tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (PubChem CID 135342846) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
• PubChem CID: 135342846
• Molecular Formula: C30H33FN6O4
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.25
• IUPAC Name: tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate
• SMILES: Cc1ccncc1-c1cc2cc(NC(=O)C3C(C)C3c3cnn(CCO)c3)ncc2c(NC(=O)OC(C)(C)C)c1F
• InChI: InChI=1S/C30H33FN6O4/c1-16-6-7-32-13-21(16)20-10-18-11-23(33-14-22(18)27(26(20)31)36-29(40)41-30(3,4)5)35-28(39)25-17(2)24(25)19-12-34-37(15-19)8-9-38/h6-7,10-15,17,24-25,38H,8-9H2,1-5H3,(H,36,40)(H,33,35,39)
• InChIKey: WJQCVJWDJMKUAF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?

The IUPAC name of tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate (CID 135342846) is tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate.

What is the SMILES notation for tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?

The canonical SMILES for tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is Cc1ccncc1-c1cc2cc(NC(=O)C3C(C)C3c3cnn(CCO)c3)ncc2c(NC(=O)OC(C)(C)C)c1F.

What is the InChIKey of tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?

The InChIKey is WJQCVJWDJMKUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-16-6-7-32-13-21(16)20-10-18-11-23(33-14-22(18)27(26(20)31)36-29(40)41-30(3,4)5)35-28(39)25-17(2)24(25)19-12-34-37(15-19)8-9-38/h6-7,10-15,17,24-25,38H,8-9H2,1-5H3,(H,36,40)(H,33,35,39).

What are the key properties of tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate?

tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate has a molecular weight of 560.63 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[7-fluoro-3-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropanecarbonyl]amino]-6-(4-methyl-3-pyridinyl)isoquinolin-8-yl]carbamate is sourced from PubChem (CID 135342846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).