1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide

C26H26FN5O3 — CID 140635309

IUPAC1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide
SMILESCOc1ccc([C@@H](c2ccn(C)n2)c2nc(NC3CCOC3)cc3cc(C(N)=O)ccc23)cc1F
InChIInChI=1S/C26H26FN5O3/c1-32-9-7-21(31-32)24(15-4-6-22(34-2)20(27)12-15)25-19-5-3-16(26(28)33)11-17(19)13-23(30-25)29-18-8-10-35-14-18/h3-7,9,11-13,18,24H,8,10,14H2,1-2H3,(H2,28,33)(H,29,30)/t18?,24-/m0/s1
InChIKeyKEVCMKDCNOYRPT-LUTIACGYSA-N
MW475.52 g/mol
LogP3.60
Rot. Bonds7

About 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide

1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide (PubChem CID 140635309) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide
PubChem CID140635309
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide
SMILESCOc1ccc([C@@H](c2ccn(C)n2)c2nc(NC3CCOC3)cc3cc(C(N)=O)ccc23)cc1F
InChIInChI=1S/C26H26FN5O3/c1-32-9-7-21(31-32)24(15-4-6-22(34-2)20(27)12-15)25-19-5-3-16(26(28)33)11-17(19)13-23(30-25)29-18-8-10-35-14-18/h3-7,9,11-13,18,24H,8,10,14H2,1-2H3,(H2,28,33)(H,29,30)/t18?,24-/m0/s1
InChIKeyKEVCMKDCNOYRPT-LUTIACGYSA-N
XLogP3.60
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide?
The IUPAC name of 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide (CID 140635309) is 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide?
The canonical SMILES for 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide is COc1ccc([C@@H](c2ccn(C)n2)c2nc(NC3CCOC3)cc3cc(C(N)=O)ccc23)cc1F.
What is the InChIKey of 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide?
The InChIKey is KEVCMKDCNOYRPT-LUTIACGYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-32-9-7-21(31-32)24(15-4-6-22(34-2)20(27)12-15)25-19-5-3-16(26(28)33)11-17(19)13-23(30-25)29-18-8-10-35-14-18/h3-7,9,11-13,18,24H,8,10,14H2,1-2H3,(H2,28,33)(H,29,30)/t18?,24-/m0/s1.
What are the key properties of 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide?
1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-3-yl)methyl]-3-(oxolan-3-ylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 140635309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).