trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

C28H33F3N6O2 — CID 163277642

IUPACtrans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCc1cc2cnc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3C(F)(F)F)cc2cc1N1CCN([C@]2(C)CCOC2)CC1
InChIInChI=1S/C28H33F3N6O2/c1-17-10-19-14-32-24(34-26(38)21-13-20(21)22-15-33-35(3)25(22)28(29,30)31)12-18(19)11-23(17)36-5-7-37(8-6-36)27(2)4-9-39-16-27/h10-12,14-15,20-21H,4-9,13,16H2,1-3H3,(H,32,34,38)/t20-,21-,27-/m1/s1
InChIKeyWZDAPNUEZBBEOV-LGVUCKNBSA-N
MW542.61 g/mol
LogP4.34
Rot. Bonds5

About trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (PubChem CID 163277642) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
PubChem CID163277642
Molecular FormulaC28H33F3N6O2
Molecular Weight542.61 g/mol
Exact Mass542.26
IUPAC Nametrans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
SMILESCc1cc2cnc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3C(F)(F)F)cc2cc1N1CCN([C@]2(C)CCOC2)CC1
InChIInChI=1S/C28H33F3N6O2/c1-17-10-19-14-32-24(34-26(38)21-13-20(21)22-15-33-35(3)25(22)28(29,30)31)12-18(19)11-23(17)36-5-7-37(8-6-36)27(2)4-9-39-16-27/h10-12,14-15,20-21H,4-9,13,16H2,1-3H3,(H,32,34,38)/t20-,21-,27-/m1/s1
InChIKeyWZDAPNUEZBBEOV-LGVUCKNBSA-N
XLogP4.34
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 170538519
trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 164514537
(1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172846620
N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 175855808
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide
CID 172536323
N-[7-methyl-6-[1-(3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 172536827
trans-(1R,2R)-N-[6-[4-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277420
(1R,2S,3R)-N-[7-chloro-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172721257
N-[6-[4-(4-hydroxy-3-methyloxolan-3-yl)piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277941
(2R)-N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 163277823
N-[6-[4-[(3S,4S)-3-ethyl-4-hydroxyoxolan-3-yl]piperazin-1-yl]-7-methylisoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 170538468
trans-(1S,2S)-N-[7-fluoro-6-[4-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 163277687

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide (CID 163277642) is trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is Cc1cc2cnc(NC(=O)[C@@H]3C[C@H]3c3cnn(C)c3C(F)(F)F)cc2cc1N1CCN([C@]2(C)CCOC2)CC1.
What is the InChIKey of trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?
The InChIKey is WZDAPNUEZBBEOV-LGVUCKNBSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-17-10-19-14-32-24(34-26(38)21-13-20(21)22-15-33-35(3)25(22)28(29,30)31)12-18(19)11-23(17)36-5-7-37(8-6-36)27(2)4-9-39-16-27/h10-12,14-15,20-21H,4-9,13,16H2,1-3H3,(H,32,34,38)/t20-,21-,27-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[7-methyl-6-[4-[(3R)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163277642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).