N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H19F4N5O3 — CID 171677051

IUPACN-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ncc(C(F)(F)F)cc1F)C1Cc2cc(O)ccc2CN1C(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C25H19F4N5O3/c26-19-8-17(25(27,28)29)10-30-21(19)11-31-23(36)22-7-15-6-18(35)3-1-14(15)12-34(22)24(37)13-2-4-20-16(5-13)9-32-33-20/h1-6,8-10,22,35H,7,11-12H2,(H,31,36)(H,32,33)
InChIKeyVWJCYMYFQPNRSU-UHFFFAOYSA-N
MW513.45 g/mol
LogP3.70
Rot. Bonds4

About N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 171677051) has the molecular formula C25H19F4N5O3 and a molecular weight of 513.45 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID171677051
Molecular FormulaC25H19F4N5O3
Molecular Weight513.45 g/mol
Exact Mass513.14
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ncc(C(F)(F)F)cc1F)C1Cc2cc(O)ccc2CN1C(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C25H19F4N5O3/c26-19-8-17(25(27,28)29)10-30-21(19)11-31-23(36)22-7-15-6-18(35)3-1-14(15)12-34(22)24(37)13-2-4-20-16(5-13)9-32-33-20/h1-6,8-10,22,35H,7,11-12H2,(H,31,36)(H,32,33)
InChIKeyVWJCYMYFQPNRSU-UHFFFAOYSA-N
XLogP3.70
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-3-(1-(4-tert-butylphenyl)-3-(isoquinolin-3-yl)-1H-pyrazol-5-yl)benzamide
CID 44440748
(4-{2-[(7-hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amino]-ethyl}-piperazin-1-yl)-(1H-indol-5-yl)-methanone
CID 45273206
2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72705271
US10022376, Example 117
CID 136215110
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methoxy-4-pyridinyl)-1H-indazole-5-carboxamide
CID 56591333
(2S,5R)-1-(2-fluoro-6-methoxybenzyl)-5-(3-(2-methylpyridin-4-yl)-1H-indazole-5-carboxamido)-piperidine-2-carboxylic acid
CID 67996739
N-(1-(2-fluoro-6-methoxybenzyl)-2-oxopiperidin-3-yl)-3-(2-methylpyridin-4-yl)-1H-indazole-5-carboxamide
CID 67997233
4-[(E)-2-(3-hydroxyphenyl)ethenyl]-5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10-pentaen-12-one;2,2,2-trifluoroacetic acid
CID 69896771
4-[2-(3-Hydroxyphenyl)ethenyl]-5,13,16,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10-pentaen-12-one;2,2,2-trifluoroacetic acid
CID 69896774
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(methylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
CID 70652195
N-[(3R,6S)-6-carbamoyl-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 70652196
N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(hydroxymethyl)piperidin-3-yl]-3-pyridin-4-yl-1H-indazole-5-carboxamide
CID 70652327

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 171677051) is N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCc1ncc(C(F)(F)F)cc1F)C1Cc2cc(O)ccc2CN1C(=O)c1ccc2[nH]ncc2c1.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is VWJCYMYFQPNRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O3/c26-19-8-17(25(27,28)29)10-30-21(19)11-31-23(36)22-7-15-6-18(35)3-1-14(15)12-34(22)24(37)13-2-4-20-16(5-13)9-32-33-20/h1-6,8-10,22,35H,7,11-12H2,(H,31,36)(H,32,33).
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 513.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-hydroxy-2-(1H-indazole-5-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 171677051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).