trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide

C22H19FN6O — CID 135342823

IUPACtrans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3ccn[nH]3)ncc2c(N)c1F
InChIInChI=1S/C22H19FN6O/c1-11-2-4-25-9-16(11)14-6-12-7-19(26-10-17(12)21(24)20(14)23)28-22(30)15-8-13(15)18-3-5-27-29-18/h2-7,9-10,13,15H,8,24H2,1H3,(H,27,29)(H,26,28,30)/t13-,15-/m0/s1
InChIKeyRZFJCFVGSQEWKC-ZFWWWQNUSA-N
MW402.43 g/mol
LogP3.79
Rot. Bonds4

About trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 135342823) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide
PubChem CID135342823
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Nametrans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3ccn[nH]3)ncc2c(N)c1F
InChIInChI=1S/C22H19FN6O/c1-11-2-4-25-9-16(11)14-6-12-7-19(26-10-17(12)21(24)20(14)23)28-22(30)15-8-13(15)18-3-5-27-29-18/h2-7,9-10,13,15H,8,24H2,1H3,(H,27,29)(H,26,28,30)/t13-,15-/m0/s1
InChIKeyRZFJCFVGSQEWKC-ZFWWWQNUSA-N
XLogP3.79
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide (CID 135342823) is trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3C[C@@H]3c3ccn[nH]3)ncc2c(N)c1F.
What is the InChIKey of trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is RZFJCFVGSQEWKC-ZFWWWQNUSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-11-2-4-25-9-16(11)14-6-12-7-19(26-10-17(12)21(24)20(14)23)28-22(30)15-8-13(15)18-3-5-27-29-18/h2-7,9-10,13,15H,8,24H2,1H3,(H,27,29)(H,26,28,30)/t13-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 402.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).