(1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C25H24FN5O2 — CID 162471573

IUPAC(1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC[C@H]1[C@H](C(=O)Nc2cc3cc(-c4c[n+]([O-])ccc4C)c(F)cc3cn2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C25H24FN5O2/c1-4-18-23(17-11-28-30(3)12-17)24(18)25(32)29-22-9-15-7-19(21(26)8-16(15)10-27-22)20-13-31(33)6-5-14(20)2/h5-13,18,23-24H,4H2,1-3H3,(H,27,29,32)/t18-,23+,24+/m1/s1
InChIKeyJPWPFGYYBOIGBL-DKLXNKCPSA-N
MW445.50 g/mol
LogP4.09
Rot. Bonds5

About (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

(1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 162471573) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID162471573
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name(1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCC[C@H]1[C@H](C(=O)Nc2cc3cc(-c4c[n+]([O-])ccc4C)c(F)cc3cn2)[C@H]1c1cnn(C)c1
InChIInChI=1S/C25H24FN5O2/c1-4-18-23(17-11-28-30(3)12-17)24(18)25(32)29-22-9-15-7-19(21(26)8-16(15)10-27-22)20-13-31(33)6-5-14(20)2/h5-13,18,23-24H,4H2,1-3H3,(H,27,29,32)/t18-,23+,24+/m1/s1
InChIKeyJPWPFGYYBOIGBL-DKLXNKCPSA-N
XLogP4.09
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-[3-[[(1S,2S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 166791873
tert-butyl 7-[3-[[(1S,3S)-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]amino]-7-fluoroisoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 161389776
(1S,2R,3S)-2-ethyl-N-[7-methyl-6-[4-[(3S)-3-methyloxolan-3-yl]piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172846620
(1S,2S,3S)-N-[7-chloro-6-(3-cyanocyclobutyl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172536464
(1R,2R,3R)-N-[8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-2-ethyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342602
(1R,2S,3R)-2-ethyl-N-[6-[1-[(3R,4R)-4-fluoro-3-methyloxolan-3-yl]piperidin-4-yl]-7-methylisoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 172536269
(1S,2S,3R)-N-[8-amino-7-fluoro-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-2-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methylcyclopropane-1-carboxamide
CID 135342998
(1S,2R,3S)-N-[8-amino-6-(2-fluoro-6-methylphenyl)-2,7-naphthyridin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344646
(1R,2R,3R)-N-[8-amino-6-(5-amino-6-methoxy-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135343497
(1R,2S,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2S,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1R,2R,3R)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;(1S,2R,3S)-N-[8-amino-7-fluoro-6-(2-methylphenyl)isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide;7-fluoro-3-N-[1-[(1S)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine;7-fluoro-3-N-[1-[(1R)-1-isocyanoethyl]pyrazol-4-yl]-6-(2-methylphenyl)isoquinoline-3,8-diamine
CID 160781873
(1R,2S,3R)-N-[8-amino-7-fluoro-6-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]isoquinolin-3-yl]-2-methyl-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135342716
trans-(1R,2R)-2-methyl-N-[7-methyl-6-[4-(3-methyloxolan-3-yl)piperazin-1-yl]isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 164514537

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 162471573) is (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is CC[C@H]1[C@H](C(=O)Nc2cc3cc(-c4c[n+]([O-])ccc4C)c(F)cc3cn2)[C@H]1c1cnn(C)c1.
What is the InChIKey of (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is JPWPFGYYBOIGBL-DKLXNKCPSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-4-18-23(17-11-28-30(3)12-17)24(18)25(32)29-22-9-15-7-19(21(26)8-16(15)10-27-22)20-13-31(33)6-5-14(20)2/h5-13,18,23-24H,4H2,1-3H3,(H,27,29,32)/t18-,23+,24+/m1/s1.
What are the key properties of (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
(1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-2-ethyl-N-[7-fluoro-6-(4-methyl-1-oxidopyridin-1-ium-3-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 162471573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).