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

C30H38FN5O2 — CID 172536269

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

(1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 172536269) has the molecular formula C30H38FN5O2 and a molecular weight of 519.67 g/mol. Its IUPAC name is (1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• PubChem CID: 172536269
• Molecular Formula: C30H38FN5O2
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.30
• IUPAC Name: (1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
• SMILES: CC[C@@H]1[C@@H](C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5F)CC4)c(C)cc3cn2)[C@@H]1c1cnn(C)c1
• InChI: InChI=1S/C30H38FN5O2/c1-5-23-27(22-14-33-35(4)15-22)28(23)29(37)34-26-12-20-11-24(18(2)10-21(20)13-32-26)19-6-8-36(9-7-19)30(3)17-38-16-25(30)31/h10-15,19,23,25,27-28H,5-9,16-17H2,1-4H3,(H,32,34,37)/t23-,25-,27+,28+,30+/m0/s1
• InChIKey: YSQYSSHEYAKWEX-JCTULNQDSA-N
• XLogP: 4.96
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 172536269) is (1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

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

The canonical SMILES for (1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CC[C@@H]1[C@@H](C(=O)Nc2cc3cc(C4CCN([C@]5(C)COC[C@@H]5F)CC4)c(C)cc3cn2)[C@@H]1c1cnn(C)c1.

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

The InChIKey is YSQYSSHEYAKWEX-JCTULNQDSA-N. The full InChI is InChI=1S/C30H38FN5O2/c1-5-23-27(22-14-33-35(4)15-22)28(23)29(37)34-26-12-20-11-24(18(2)10-21(20)13-32-26)19-6-8-36(9-7-19)30(3)17-38-16-25(30)31/h10-15,19,23,25,27-28H,5-9,16-17H2,1-4H3,(H,32,34,37)/t23-,25-,27+,28+,30+/m0/s1.

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

(1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 172536269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).