N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide

C22H25ClFN3O2 — CID 172536513

IUPACN-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCC1(N2CC[C@H](c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)[C@H](F)C2)COC1
InChIInChI=1S/C22H25ClFN3O2/c1-22(11-29-12-22)27-5-4-16(19(24)10-27)17-6-14-8-20(26-21(28)13-2-3-13)25-9-15(14)7-18(17)23/h6-9,13,16,19H,2-5,10-12H2,1H3,(H,25,26,28)/t16-,19-/m1/s1
InChIKeyJIDFPKGQILJDLS-VQIMIIECSA-N
MW417.91 g/mol
LogP4.15
Rot. Bonds4

About N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 172536513) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID172536513
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC NameN-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCC1(N2CC[C@H](c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)[C@H](F)C2)COC1
InChIInChI=1S/C22H25ClFN3O2/c1-22(11-29-12-22)27-5-4-16(19(24)10-27)17-6-14-8-20(26-21(28)13-2-3-13)25-9-15(14)7-18(17)23/h6-9,13,16,19H,2-5,10-12H2,1H3,(H,25,26,28)/t16-,19-/m1/s1
InChIKeyJIDFPKGQILJDLS-VQIMIIECSA-N
XLogP4.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[7-chloro-6-[(3R,4R)-3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536842
N-[7-chloro-6-[3-fluoro-1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536574
(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
(2S)-N-[7-chloro-6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 172536370
N-[7-chloro-6-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 172536526
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
N-[7-chloro-6-[1-(4-fluoro-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536865
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-(3-fluoro-4-methyloxan-4-yl)piperidin-4-yl]isoquinolin-3-yl]-6-oxaspiro[2.5]octane-2-carboxamide
CID 172536692
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
(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
N-[7-chloro-6-[1-[(3R,4R)-4-hydroxy-3-methyloxolan-3-yl]piperidin-4-yl]isoquinolin-3-yl]-5-propan-2-yloxyoxane-2-carboxamide
CID 170538441

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 172536513) is N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide is CC1(N2CC[C@H](c3cc4cc(NC(=O)C5CC5)ncc4cc3Cl)[C@H](F)C2)COC1.
What is the InChIKey of N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is JIDFPKGQILJDLS-VQIMIIECSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-22(11-29-12-22)27-5-4-16(19(24)10-27)17-6-14-8-20(26-21(28)13-2-3-13)25-9-15(14)7-18(17)23/h6-9,13,16,19H,2-5,10-12H2,1H3,(H,25,26,28)/t16-,19-/m1/s1.
What are the key properties of N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 417.91 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-[(3S,4R)-3-fluoro-1-(3-methyloxetan-3-yl)piperidin-4-yl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 172536513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).