(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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide

C28H34ClFN6O2 — CID 163277673

IUPAC(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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
SMILESCC[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
InChIInChI=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-/m0/s1
InChIKeyXNSZUPYKHARFOP-LULBMABHSA-N
MW541.07 g/mol
LogP4.25
Rot. Bonds6

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-(1-methylpyrazol-3-yl)cyclopropane-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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (PubChem CID 163277673) has the molecular formula C28H34ClFN6O2 and a molecular weight of 541.07 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-(1-methylpyrazol-3-yl)cyclopropane-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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
PubChem CID163277673
Molecular FormulaC28H34ClFN6O2
Molecular Weight541.07 g/mol
Exact Mass540.24
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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
SMILESCC[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
InChIInChI=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-/m0/s1
InChIKeyXNSZUPYKHARFOP-LULBMABHSA-N
XLogP4.25
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.07
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide with MolForge

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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-(1-methylpyrazol-3-yl)cyclopropane-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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide (CID 163277673) 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-(1-methylpyrazol-3-yl)cyclopropane-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-(1-methylpyrazol-3-yl)cyclopropane-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-(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 (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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide?
The InChIKey is XNSZUPYKHARFOP-LULBMABHSA-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-/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-(1-methylpyrazol-3-yl)cyclopropane-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-(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 (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-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 163277673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).