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

C29H33ClFN5O2 — CID 163277978

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

(1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide (PubChem CID 163277978) has the molecular formula C29H33ClFN5O2 and a molecular weight of 538.07 g/mol. Its IUPAC name is (1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide
• PubChem CID: 163277978
• Molecular Formula: C29H33ClFN5O2
• Molecular Weight: 538.07 g/mol
• Exact Mass: 537.23
• IUPAC Name: (1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-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]1c1ccccn1
• InChI: InChI=1S/C29H33ClFN5O2/c1-3-20-26(22-6-4-5-7-32-22)27(20)28(37)34-25-14-18-13-23(21(30)12-19(18)15-33-25)35-8-10-36(11-9-35)29(2)17-38-16-24(29)31/h4-7,12-15,20,24,26-27H,3,8-11,16-17H2,1-2H3,(H,33,34,37)/t20-,24+,26+,27-,29-/m0/s1
• InChIKey: QAWFLLSOHIJREO-VGJACFNOSA-N
• XLogP: 4.91
• TPSA: 70.59 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	538.07
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide (CID 163277978) is (1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide.

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

The canonical SMILES for (1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-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]1c1ccccn1.

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

The InChIKey is QAWFLLSOHIJREO-VGJACFNOSA-N. The full InChI is InChI=1S/C29H33ClFN5O2/c1-3-20-26(22-6-4-5-7-32-22)27(20)28(37)34-25-14-18-13-23(21(30)12-19(18)15-33-25)35-8-10-36(11-9-35)29(2)17-38-16-24(29)31/h4-7,12-15,20,24,26-27H,3,8-11,16-17H2,1-2H3,(H,33,34,37)/t20-,24+,26+,27-,29-/m0/s1.

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

(1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide has a molecular weight of 538.07 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-ethyl-3-pyridin-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 163277978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).