(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide

C22H20F3N5O3S — CID 162607852

IUPAC(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILES[H]N=S(C)(=O)c1ccc(NC(=O)c2ccn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3N)cc1
InChIInChI=1S/C22H20F3N5O3S/c1-34(27,33)16-8-4-14(5-9-16)28-20(31)17-10-11-29-18(26)12-30(21(32)19(17)29)15-6-2-13(3-7-15)22(23,24)25/h2-11,18,27H,12,26H2,1H3,(H,28,31)/t18-,34?/m1/s1
InChIKeyDRADSYDAJUPCAZ-NISQWKGESA-N
MW491.50 g/mol
LogP3.91
Rot. Bonds4

About (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide

(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide (PubChem CID 162607852) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide.

Molecular Properties

Compound Name(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
PubChem CID162607852
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC Name(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide
SMILES[H]N=S(C)(=O)c1ccc(NC(=O)c2ccn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3N)cc1
InChIInChI=1S/C22H20F3N5O3S/c1-34(27,33)16-8-4-14(5-9-16)28-20(31)17-10-11-29-18(26)12-30(21(32)19(17)29)15-6-2-13(3-7-15)22(23,24)25/h2-11,18,27H,12,26H2,1H3,(H,28,31)/t18-,34?/m1/s1
InChIKeyDRADSYDAJUPCAZ-NISQWKGESA-N
XLogP3.91
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-[[(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]-2-pyridinyl]carbamate
CID 142336716
(4R)-4-amino-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 162607850
(7S)-7-methyl-N-(4-methylsulfonylphenyl)-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
CID 159874290
(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
(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
(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxylic acid
CID 142336780
(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)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-8-yl]-3-methylsulfonylbenzamide
CID 142336811
ethyl 4-[[(4S)-4-methyl-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carbonyl]amino]piperidine-1-carboxylate
CID 142336797
4-(4-methylpiperidin-1-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 18274530
N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 140801525
(7S)-N-[5-(hydroxymethyl)-3-pyridinyl]-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
CID 118694222

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The IUPAC name of (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide (CID 162607852) is (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide.
What is the SMILES notation for (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The canonical SMILES for (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide is [H]N=S(C)(=O)c1ccc(NC(=O)c2ccn3c2C(=O)N(c2ccc(C(F)(F)F)cc2)C[C@@H]3N)cc1.
What is the InChIKey of (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
The InChIKey is DRADSYDAJUPCAZ-NISQWKGESA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-34(27,33)16-8-4-14(5-9-16)28-20(31)17-10-11-29-18(26)12-30(21(32)19(17)29)15-6-2-13(3-7-15)22(23,24)25/h2-11,18,27H,12,26H2,1H3,(H,28,31)/t18-,34?/m1/s1.
What are the key properties of (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide?
(4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-N-[4-(methylsulfonimidoyl)phenyl]-1-oxo-2-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazine-8-carboxamide is sourced from PubChem (CID 162607852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).