1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

C27H29FN6O4 — CID 162779274

IUPAC1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3c(c2)COCC3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F
InChIInChI=1S/C27H29FN6O4/c1-17-12-34(32-30-17)24-6-7-25(37-3)26(28)21(24)11-29-27(35)22-14-33(31-23(22)16-36-2)13-18-4-5-19-8-9-38-15-20(19)10-18/h4-7,10,12,14H,8-9,11,13,15-16H2,1-3H3,(H,29,35)
InChIKeyYVSDHMVQYIDVLC-UHFFFAOYSA-N
MW520.57 g/mol
LogP3.12
Rot. Bonds9

About 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide

1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (PubChem CID 162779274) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
PubChem CID162779274
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3c(c2)COCC3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F
InChIInChI=1S/C27H29FN6O4/c1-17-12-34(32-30-17)24-6-7-25(37-3)26(28)21(24)11-29-27(35)22-14-33(31-23(22)16-36-2)13-18-4-5-19-8-9-38-15-20(19)10-18/h4-7,10,12,14H,8-9,11,13,15-16H2,1-3H3,(H,29,35)
InChIKeyYVSDHMVQYIDVLC-UHFFFAOYSA-N
XLogP3.12
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide with MolForge

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Related Compounds

N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]pyrazole-4-carboxamide
CID 162779273
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]pyrazole-4-carboxamide
CID 162779182
1-[(5-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 162779150
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365144
N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-2-methyl-1-[(6-methylspiro[5,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-3-yl)methyl]imidazole-4-carboxamide
CID 163284780
1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 142600893
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-3-(oxetan-3-yl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 167298734
N-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-1-[(2-methylquinolin-6-yl)methyl]triazole-4-carboxamide
CID 71679117
N-[(2-fluoro-3-methoxy-6-methylphenyl)methyl]-3-(3-methyloxetan-3-yl)-1-[[4-[(2-oxo-5-phosphanyl-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 170410474
methyl 3-(methoxymethyl)-1-(1,2,3,4-tetrahydroisoquinolin-7-ylmethyl)pyrazole-4-carboxylate;hydrochloride
CID 162779169
1-[[4-[(5-fluoro-2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-(methoxymethyl)-N-[(4-methoxy-3-methyl-2-pyridinyl)methyl]pyrazole-4-carboxamide
CID 142600896
N-[[2-fluoro-6-(tetrazol-1-yl)phenyl]methyl]-3-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]pyrazole-4-carboxamide
CID 139301825

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide (CID 162779274) is 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is COCc1nn(Cc2ccc3c(c2)COCC3)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
The InChIKey is YVSDHMVQYIDVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-17-12-34(32-30-17)24-6-7-25(37-3)26(28)21(24)11-29-27(35)22-14-33(31-23(22)16-36-2)13-18-4-5-19-8-9-38-15-20(19)10-18/h4-7,10,12,14H,8-9,11,13,15-16H2,1-3H3,(H,29,35).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide?
1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide has a molecular weight of 520.57 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-7-ylmethyl)-N-[[2-fluoro-3-methoxy-6-(4-methyltriazol-1-yl)phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 162779274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).