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

C28H31ClF3N5O3 — CID 172536323

IUPACtrans-(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
SMILESCn1ncc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(C4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)c1C(F)(F)F
InChIInChI=1S/C28H31ClF3N5O3/c1-27(14-40-13-23(27)38)37-5-3-15(4-6-37)18-7-16-9-24(33-11-17(16)8-22(18)29)35-26(39)20-10-19(20)21-12-34-36(2)25(21)28(30,31)32/h7-9,11-12,15,19-20,23,38H,3-6,10,13-14H2,1-2H3,(H,33,35,39)/t19-,20-,23-,27+/m1/s1
InChIKeyLNJPZGQYQANCCQ-QDUXBBHCSA-N
MW578.04 g/mol
LogP4.71
Rot. Bonds5

About 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

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 (PubChem CID 172536323) has the molecular formula C28H31ClF3N5O3 and a molecular weight of 578.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID172536323
Molecular FormulaC28H31ClF3N5O3
Molecular Weight578.04 g/mol
Exact Mass577.21
IUPAC Nametrans-(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
SMILESCn1ncc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(C4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)c1C(F)(F)F
InChIInChI=1S/C28H31ClF3N5O3/c1-27(14-40-13-23(27)38)37-5-3-15(4-6-37)18-7-16-9-24(33-11-17(16)8-22(18)29)35-26(39)20-10-19(20)21-12-34-36(2)25(21)28(30,31)32/h7-9,11-12,15,19-20,23,38H,3-6,10,13-14H2,1-2H3,(H,33,35,39)/t19-,20-,23-,27+/m1/s1
InChIKeyLNJPZGQYQANCCQ-QDUXBBHCSA-N
XLogP4.71
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.04
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-fluoropropan-2-yl)cyclopropane-1-carboxamide
CID 172536838
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 172536764
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(2-propan-2-ylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 172536305
trans-(1R,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 172536331
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 172536581
(3R,6R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-6-(trifluoromethyl)oxane-3-carboxamide
CID 172536619
trans-(1S,2S)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-[2-(2-methylpropyl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 172536403
cis-(1S,2R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-ethoxycyclopropane-1-carboxamide
CID 163277883
(1S,6S,7R)-N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-oxabicyclo[4.1.0]heptane-7-carboxamide
CID 172536468
trans-(1S,2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172536313
N-[7-chloro-6-[1-[(3S,4S)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-3-pyridin-2-ylcyclobutane-1-carboxamide
CID 172536736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc([C@@H]2C[C@H]2C(=O)Nc2cc3cc(C4CCN([C@@]5(C)COC[C@H]5O)CC4)c(Cl)cc3cn2)c1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is LNJPZGQYQANCCQ-QDUXBBHCSA-N. The full InChI is InChI=1S/C28H31ClF3N5O3/c1-27(14-40-13-23(27)38)37-5-3-15(4-6-37)18-7-16-9-24(33-11-17(16)8-22(18)29)35-26(39)20-10-19(20)21-12-34-36(2)25(21)28(30,31)32/h7-9,11-12,15,19-20,23,38H,3-6,10,13-14H2,1-2H3,(H,33,35,39)/t19-,20-,23-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 578.04 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172536323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).