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

C24H27ClFN5O2 — CID 170538458

IUPACN-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide
SMILESC[C@]1(N2CCN(c3cc4cc(NC(=O)C5CCC5C#N)ncc4cc3Cl)CC2)COC[C@H]1F
InChIInChI=1S/C24H27ClFN5O2/c1-24(14-33-13-21(24)26)31-6-4-30(5-7-31)20-9-16-10-22(28-12-17(16)8-19(20)25)29-23(32)18-3-2-15(18)11-27/h8-10,12,15,18,21H,2-7,13-14H2,1H3,(H,28,29,32)/t15?,18?,21-,24+/m1/s1
InChIKeyZVFXJKHZIQETKE-CKBRIWSCSA-N
MW471.96 g/mol
LogP3.63
Rot. Bonds4

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

N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide (PubChem CID 170538458) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide
PubChem CID170538458
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC NameN-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide
SMILESC[C@]1(N2CCN(c3cc4cc(NC(=O)C5CCC5C#N)ncc4cc3Cl)CC2)COC[C@H]1F
InChIInChI=1S/C24H27ClFN5O2/c1-24(14-33-13-21(24)26)31-6-4-30(5-7-31)20-9-16-10-22(28-12-17(16)8-19(20)25)29-23(32)18-3-2-15(18)11-27/h8-10,12,15,18,21H,2-7,13-14H2,1H3,(H,28,29,32)/t15?,18?,21-,24+/m1/s1
InChIKeyZVFXJKHZIQETKE-CKBRIWSCSA-N
XLogP3.63
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cis-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide
CID 163277919
trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 163277446
trans-(1S,2S)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 163277915
(1R,2R,3R)-N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 163277713
(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
trans-(1R,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 163277650
N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]oxane-4-carboxamide
CID 163277744
trans-(1S,2R)-N-[7-chloro-6-[4-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide
CID 163277814
trans-(1S,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(methoxymethyl)cyclobutane-1-carboxamide
CID 163277616
(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
trans-(1R,2R)-N-[7-chloro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-(2-methoxypropan-2-yl)cyclopropane-1-carboxamide
CID 164514552
7-chloro-6-[4-[(4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-amine
CID 163277704

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide?
The IUPAC name of N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide (CID 170538458) is N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide.
What is the SMILES notation for N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide?
The canonical SMILES for N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide is C[C@]1(N2CCN(c3cc4cc(NC(=O)C5CCC5C#N)ncc4cc3Cl)CC2)COC[C@H]1F.
What is the InChIKey of N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide?
The InChIKey is ZVFXJKHZIQETKE-CKBRIWSCSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-24(14-33-13-21(24)26)31-6-4-30(5-7-31)20-9-16-10-22(28-12-17(16)8-19(20)25)29-23(32)18-3-2-15(18)11-27/h8-10,12,15,18,21H,2-7,13-14H2,1H3,(H,28,29,32)/t15?,18?,21-,24+/m1/s1.
What are the key properties of N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide?
N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide has a molecular weight of 471.96 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[4-[(3S,4S)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-cyanocyclobutane-1-carboxamide is sourced from PubChem (CID 170538458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).