(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

C29H28F2N6O4 — CID 20678744

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccc(O)cc3F)c3ccc(O)cc3F)c(=O)n21
InChIInChI=1S/C29H28F2N6O4/c1-15-16(2-9-26(32)36-15)12-35-28(40)25-8-3-17-13-33-27(29(41)37(17)25)34-14-22(20-6-4-18(38)10-23(20)30)21-7-5-19(39)11-24(21)31/h2,4-7,9-11,13,22,25,38-39H,3,8,12,14H2,1H3,(H2,32,36)(H,33,34)(H,35,40)/t25-/m0/s1
InChIKeyFCYUDSFOYBQBTH-VWLOTQADSA-N
MW562.58 g/mol
LogP3.27
Rot. Bonds8

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 20678744) has the molecular formula C29H28F2N6O4 and a molecular weight of 562.58 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID20678744
Molecular FormulaC29H28F2N6O4
Molecular Weight562.58 g/mol
Exact Mass562.21
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccc(O)cc3F)c3ccc(O)cc3F)c(=O)n21
InChIInChI=1S/C29H28F2N6O4/c1-15-16(2-9-26(32)36-15)12-35-28(40)25-8-3-17-13-33-27(29(41)37(17)25)34-14-22(20-6-4-18(38)10-23(20)30)21-7-5-19(39)11-24(21)31/h2,4-7,9-11,13,22,25,38-39H,3,8,12,14H2,1H3,(H2,32,36)(H,33,34)(H,35,40)/t25-/m0/s1
InChIKeyFCYUDSFOYBQBTH-VWLOTQADSA-N
XLogP3.27
TPSA155.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide (CID 20678744) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccc(O)cc3F)c3ccc(O)cc3F)c(=O)n21.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is FCYUDSFOYBQBTH-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28F2N6O4/c1-15-16(2-9-26(32)36-15)12-35-28(40)25-8-3-17-13-33-27(29(41)37(17)25)34-14-22(20-6-4-18(38)10-23(20)30)21-7-5-19(39)11-24(21)31/h2,4-7,9-11,13,22,25,38-39H,3,8,12,14H2,1H3,(H2,32,36)(H,33,34)(H,35,40)/t25-/m0/s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 562.58 g/mol, XLogP of 3.27, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(2-fluoro-4-hydroxyphenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 20678744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).