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

C23H21FN6O — CID 135342847

IUPAC(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3ccn[nH]3)ncc2c(N)c1F
InChIInChI=1S/C23H21FN6O/c1-11-3-5-26-9-15(11)14-7-13-8-18(27-10-16(13)22(25)21(14)24)29-23(31)20-12(2)19(20)17-4-6-28-30-17/h3-10,12,19-20H,25H2,1-2H3,(H,28,30)(H,27,29,31)/t12-,19-,20+/m1/s1
InChIKeyMDANGFOGASNQDH-BYYRLHKVSA-N
MW416.46 g/mol
LogP4.04
Rot. Bonds4

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

(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide (PubChem CID 135342847) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide
PubChem CID135342847
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3ccn[nH]3)ncc2c(N)c1F
InChIInChI=1S/C23H21FN6O/c1-11-3-5-26-9-15(11)14-7-13-8-18(27-10-16(13)22(25)21(14)24)29-23(31)20-12(2)19(20)17-4-6-28-30-17/h3-10,12,19-20H,25H2,1-2H3,(H,28,30)(H,27,29,31)/t12-,19-,20+/m1/s1
InChIKeyMDANGFOGASNQDH-BYYRLHKVSA-N
XLogP4.04
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.04
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 (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide (CID 135342847) is (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3c3ccn[nH]3)ncc2c(N)c1F.
What is the InChIKey of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is MDANGFOGASNQDH-BYYRLHKVSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-11-3-5-26-9-15(11)14-7-13-8-18(27-10-16(13)22(25)21(14)24)29-23(31)20-12(2)19(20)17-4-6-28-30-17/h3-10,12,19-20H,25H2,1-2H3,(H,28,30)(H,27,29,31)/t12-,19-,20+/m1/s1.
What are the key properties of (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide?
(1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 416.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-methyl-3-(1H-pyrazol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 135342847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).