cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C22H22ClFN4O2 — CID 175848708

IUPACcis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1c(-c2cc(Cl)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)cnn1[C@H]1CCCCO1
InChIInChI=1S/C22H22ClFN4O2/c1-12-16(11-26-28(12)21-4-2-3-5-30-21)13-6-14-8-20(25-10-17(14)18(23)7-13)27-22(29)15-9-19(15)24/h6-8,10-11,15,19,21H,2-5,9H2,1H3,(H,25,27,29)/t15-,19+,21-/m1/s1
InChIKeyUPGSWRWBNMFMNQ-MFMILTCTSA-N
MW428.90 g/mol
LogP5.06
Rot. Bonds4

About cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 175848708) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID175848708
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Namecis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1c(-c2cc(Cl)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)cnn1[C@H]1CCCCO1
InChIInChI=1S/C22H22ClFN4O2/c1-12-16(11-26-28(12)21-4-2-3-5-30-21)13-6-14-8-20(25-10-17(14)18(23)7-13)27-22(29)15-9-19(15)24/h6-8,10-11,15,19,21H,2-5,9H2,1H3,(H,25,27,29)/t15-,19+,21-/m1/s1
InChIKeyUPGSWRWBNMFMNQ-MFMILTCTSA-N
XLogP5.06
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
N-[8-chloro-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342431
N-(6-bromo-8-chloroisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135342509
cis-(1S,2S)-N-[8-chloro-6-(2-methyl-5-oxopyrrolidin-1-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342651
N-[8-chloro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methylcyclopropane-1-carboxamide
CID 175946191
N-[8-amino-6-(1,5-dimethylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135344388
N-[7-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 71115127
ethyl 4-(8-chloro-3-methylisoquinolin-6-yl)-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 140921217
N-(7-chloro-2,6-naphthyridin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 123638176
cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 159287184
N-[8-chloro-6-(4-cyano-2-methylphenyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135343646
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (CID 175848708) is cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is Cc1c(-c2cc(Cl)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)cnn1[C@H]1CCCCO1.
What is the InChIKey of cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is UPGSWRWBNMFMNQ-MFMILTCTSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-12-16(11-26-28(12)21-4-2-3-5-30-21)13-6-14-8-20(25-10-17(14)18(23)7-13)27-22(29)15-9-19(15)24/h6-8,10-11,15,19,21H,2-5,9H2,1H3,(H,25,27,29)/t15-,19+,21-/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 428.90 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-chloro-6-[5-methyl-1-[(2R)-oxan-2-yl]pyrazol-4-yl]isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 175848708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).