1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

C27H29F2N7O2 — CID 139530403

IUPAC1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c2C1
InChIInChI=1S/C27H29F2N7O2/c1-30-27(37)35-8-9-36-22(15-35)24(33-26(36)16-6-10-38-11-7-16)18-4-3-5-21-19(18)12-20(25(28)29)23(32-21)17-13-31-34(2)14-17/h3-5,12-14,16,25H,6-11,15H2,1-2H3,(H,30,37)
InChIKeyNPVDFNJMQNNXHE-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.49
Rot. Bonds4

About 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide

1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 139530403) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID139530403
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC Name1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
SMILESCNC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c2C1
InChIInChI=1S/C27H29F2N7O2/c1-30-27(37)35-8-9-36-22(15-35)24(33-26(36)16-6-10-38-11-7-16)18-4-3-5-21-19(18)12-20(25(28)29)23(32-21)17-13-31-34(2)14-17/h3-5,12-14,16,25H,6-11,15H2,1-2H3,(H,30,37)
InChIKeyNPVDFNJMQNNXHE-UHFFFAOYSA-N
XLogP4.49
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide (CID 139530403) is 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is CNC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4nc(-c5cnn(C)c5)c(C(F)F)cc34)c2C1.
What is the InChIKey of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is NPVDFNJMQNNXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-30-27(37)35-8-9-36-22(15-35)24(33-26(36)16-6-10-38-11-7-16)18-4-3-5-21-19(18)12-20(25(28)29)23(32-21)17-13-31-34(2)14-17/h3-5,12-14,16,25H,6-11,15H2,1-2H3,(H,30,37).
What are the key properties of 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide?
1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 521.57 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-2-(1-methylpyrazol-4-yl)quinolin-5-yl]-N-methyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 139530403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).