(1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide

C28H34ClFN6O2 — CID 163277526

About (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide

(1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 163277526) has the molecular formula C28H34ClFN6O2 and a molecular weight of 541.07 g/mol. Its IUPAC name is (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
• PubChem CID: 163277526
• Molecular Formula: C28H34ClFN6O2
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.24
• IUPAC Name: (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
• SMILES: CC[C@H]1[C@@H](C(=O)Nc2cc3cc(N4CCN([C@@]5(C)COC[C@H]5F)CC4)c(Cl)cc3cn2)[C@@H]1c1ccn(C)n1
• InChI: InChI=1S/C28H34ClFN6O2/c1-4-19-25(21-5-6-34(3)33-21)26(19)27(37)32-24-13-17-12-22(20(29)11-18(17)14-31-24)35-7-9-36(10-8-35)28(2)16-38-15-23(28)30/h5-6,11-14,19,23,25-26H,4,7-10,15-16H2,1-3H3,(H,31,32,37)/t19-,23-,25+,26-,28+/m1/s1
• InChIKey: XNSZUPYKHARFOP-JVOWPQRDSA-N
• XLogP: 4.25
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?

The IUPAC name of (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 163277526) is (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide.

What is the SMILES notation for (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?

The canonical SMILES for (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is CC[C@H]1[C@@H](C(=O)Nc2cc3cc(N4CCN([C@@]5(C)COC[C@H]5F)CC4)c(Cl)cc3cn2)[C@@H]1c1ccn(C)n1.

What is the InChIKey of (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?

The InChIKey is XNSZUPYKHARFOP-JVOWPQRDSA-N. The full InChI is InChI=1S/C28H34ClFN6O2/c1-4-19-25(21-5-6-34(3)33-21)26(19)27(37)32-24-13-17-12-22(20(29)11-18(17)14-31-24)35-7-9-36(10-8-35)28(2)16-38-15-23(28)30/h5-6,11-14,19,23,25-26H,4,7-10,15-16H2,1-3H3,(H,31,32,37)/t19-,23-,25+,26-,28+/m1/s1.

What are the key properties of (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?

(1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide has a molecular weight of 541.07 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).