(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide

C21H17F3N4O2 — CID 142336787

IUPAC(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC[C@H]1CN(c2ccc(C(F)F)c(F)c2)C(=O)c2c(C(=O)Nc3cccnc3)ccn21
InChIInChI=1S/C21H17F3N4O2/c1-12-11-28(14-4-5-15(19(23)24)17(22)9-14)21(30)18-16(6-8-27(12)18)20(29)26-13-3-2-7-25-10-13/h2-10,12,19H,11H2,1H3,(H,26,29)/t12-/m0/s1
InChIKeyXOVLFGJODQXMIF-LBPRGKRZSA-N
MW414.39 g/mol
LogP4.43
Rot. Bonds4

About (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide

(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 142336787) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID142336787
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILESC[C@H]1CN(c2ccc(C(F)F)c(F)c2)C(=O)c2c(C(=O)Nc3cccnc3)ccn21
InChIInChI=1S/C21H17F3N4O2/c1-12-11-28(14-4-5-15(19(23)24)17(22)9-14)21(30)18-16(6-8-27(12)18)20(29)26-13-3-2-7-25-10-13/h2-10,12,19H,11H2,1H3,(H,26,29)/t12-/m0/s1
InChIKeyXOVLFGJODQXMIF-LBPRGKRZSA-N
XLogP4.43
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-[4-(difluoromethyl)phenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336809
(4S)-2-(5-chlorothiophen-3-yl)-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336840
(4S)-2-(2,3-dihydro-1-benzofuran-5-yl)-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336870
(4S)-2-(3-chloro-4-fluorophenyl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336763
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane;sulfane
CID 158547915
(4S)-4-methyl-N-(2-methyl-3-pyridinyl)-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336701
(4R)-4-amino-6-methyl-1-oxo-N-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 142336682
N-[(4S)-2-(4-chloro-3-methoxyphenyl)-4-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-4-methylpyridine-3-carboxamide
CID 142336786
6-fluoro-1-oxo-N-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 134463396
7-(methoxymethyl)-4-oxo-N-pyridin-3-yl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694179
5-[3-chloro-4-(trifluoromethyl)phenyl]-7-(methoxymethyl)-4-oxo-N-pyridin-3-yl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;methane
CID 159244144
2-fluoro-N-pyridin-3-yl-5-sulfanylbenzamide
CID 107019647

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide (CID 142336787) is (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide is C[C@H]1CN(c2ccc(C(F)F)c(F)c2)C(=O)c2c(C(=O)Nc3cccnc3)ccn21.
What is the InChIKey of (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is XOVLFGJODQXMIF-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-12-11-28(14-4-5-15(19(23)24)17(22)9-14)21(30)18-16(6-8-27(12)18)20(29)26-13-3-2-7-25-10-13/h2-10,12,19H,11H2,1H3,(H,26,29)/t12-/m0/s1.
What are the key properties of (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
(4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 414.39 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[4-(difluoromethyl)-3-fluorophenyl]-4-methyl-1-oxo-N-pyridin-3-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 142336787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).