cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

C21H18FN5O — CID 159287184

IUPACcis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)cnc2c1N=CC2
InChIInChI=1S/C21H18FN5O/c1-10-14(8-25-18-2-3-24-20(10)18)11-4-12-6-19(26-9-15(12)17(23)5-11)27-21(28)13-7-16(13)22/h3-6,8-9,13,16H,2,7,23H2,1H3,(H,26,27,28)/t13-,16+/m1/s1
InChIKeyWKMCQTHBHVYHDK-CJNGLKHVSA-N
MW375.41 g/mol
LogP3.74
Rot. Bonds3

About cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 159287184) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID159287184
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Namecis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)cnc2c1N=CC2
InChIInChI=1S/C21H18FN5O/c1-10-14(8-25-18-2-3-24-20(10)18)11-4-12-6-19(26-9-15(12)17(23)5-11)27-21(28)13-7-16(13)22/h3-6,8-9,13,16H,2,7,23H2,1H3,(H,26,27,28)/t13-,16+/m1/s1
InChIKeyWKMCQTHBHVYHDK-CJNGLKHVSA-N
XLogP3.74
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

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Related Compounds

methyl 5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-ethylpyridine-2-carboxylate
CID 140921514
cis-(1R,2R)-N-(8-amino-6-phenylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 159956287
N-[8-amino-6-(6-methoxy-2-methyl-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135342379
trans-(1R,2S)-N-[8-amino-6-(1,4-dimethyl-2-oxo-3-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921224
cis-(1S,2S)-N-(8-amino-6-pyridin-3-ylisoquinolin-3-yl)-2-fluorocyclopropane-1-carboxamide
CID 135343190
cis-(1R,2S)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(cyanomethyl)cyclopropane-1-carboxamide
CID 135343553
trans-(1R,3S)-2-[5-[8-amino-3-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]isoquinolin-6-yl]-4-methoxy-2-pyridinyl]-N-[8-amino-6-(4-methoxy-3-pyridinyl)isoquinolin-3-yl]-3-fluorocyclopropane-1-carboxamide
CID 163855752
N-[8-amino-6-(1,5-dimethylpyrazol-4-yl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 135344388
cis-(1S,2S)-N-[8-chloro-6-(3-methyl-4-pyridinyl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 140921567
N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 135342904
cis-(1R,2R)-N-[8-amino-6-[6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-[6-(2-hydroxypropan-2-yl)-4-methyl-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 157171811
cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide;cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
CID 161200786

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of 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) is cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is Cc1c(-c2cc(N)c3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3c2)cnc2c1N=CC2.
What is the InChIKey of cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is WKMCQTHBHVYHDK-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-10-14(8-25-18-2-3-24-20(10)18)11-4-12-6-19(26-9-15(12)17(23)5-11)27-21(28)13-7-16(13)22/h3-6,8-9,13,16H,2,7,23H2,1H3,(H,26,27,28)/t13-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 375.41 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[8-amino-6-(7-methyl-3H-pyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 159287184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).