(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride

C30H35Cl3FN7O3 — CID 70249153

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
SMILESCOc1ccc([C@@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccc(C)cn2)c(F)c1.Cl.Cl.Cl
InChIInChI=1S/C30H32FN7O3.3ClH/c1-17-4-9-25(33-13-17)23(22-8-7-21(41-3)12-24(22)31)16-35-28-30(40)38-20(15-34-28)6-10-26(38)29(39)36-14-19-5-11-27(32)37-18(19)2;;;/h4-5,7-9,11-13,15,23,26H,6,10,14,16H2,1-3H3,(H2,32,37)(H,34,35)(H,36,39);3*1H/t23-,26+;;;/m1.../s1
InChIKeyXNQONEBNTCBDTB-CCGFABQPSA-N
MW667.01 g/mol
LogP4.69
Rot. Bonds9

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride (PubChem CID 70249153) has the molecular formula C30H35Cl3FN7O3 and a molecular weight of 667.01 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
PubChem CID70249153
Molecular FormulaC30H35Cl3FN7O3
Molecular Weight667.01 g/mol
Exact Mass665.19
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
SMILESCOc1ccc([C@@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccc(C)cn2)c(F)c1.Cl.Cl.Cl
InChIInChI=1S/C30H32FN7O3.3ClH/c1-17-4-9-25(33-13-17)23(22-8-7-21(41-3)12-24(22)31)16-35-28-30(40)38-20(15-34-28)6-10-26(38)29(39)36-14-19-5-11-27(32)37-18(19)2;;;/h4-5,7-9,11-13,15,23,26H,6,10,14,16H2,1-3H3,(H2,32,37)(H,34,35)(H,36,39);3*1H/t23-,26+;;;/m1.../s1
InChIKeyXNQONEBNTCBDTB-CCGFABQPSA-N
XLogP4.69
TPSA137.05 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.01
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride 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-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride (CID 70249153) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride is COc1ccc([C@@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccc(C)cn2)c(F)c1.Cl.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The InChIKey is XNQONEBNTCBDTB-CCGFABQPSA-N. The full InChI is InChI=1S/C30H32FN7O3.3ClH/c1-17-4-9-25(33-13-17)23(22-8-7-21(41-3)12-24(22)31)16-35-28-30(40)38-20(15-34-28)6-10-26(38)29(39)36-14-19-5-11-27(32)37-18(19)2;;;/h4-5,7-9,11-13,15,23,26H,6,10,14,16H2,1-3H3,(H2,32,37)(H,34,35)(H,36,39);3*1H/t23-,26+;;;/m1.../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride has a molecular weight of 667.01 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 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-[[(2S)-2-(2-fluoro-4-methoxyphenyl)-2-(5-methyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride is sourced from PubChem (CID 70249153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).