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

C29H30Cl2F2N6O2 — CID 20678769

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccc(F)cc3)c3ccc(F)cc3)c(=O)n21.Cl.Cl
InChIInChI=1S/C29H28F2N6O2.2ClH/c1-17-20(6-13-26(32)36-17)14-35-28(38)25-12-11-23-15-33-27(29(39)37(23)25)34-16-24(18-2-7-21(30)8-3-18)19-4-9-22(31)10-5-19;;/h2-10,13,15,24-25H,11-12,14,16H2,1H3,(H2,32,36)(H,33,34)(H,35,38);2*1H/t25-;;/m0../s1
InChIKeySSWCYKYCOBYGAY-WLOLSGMKSA-N
MW603.50 g/mol
LogP4.70
Rot. Bonds8

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

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (PubChem CID 20678769) has the molecular formula C29H30Cl2F2N6O2 and a molecular weight of 603.50 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
PubChem CID20678769
Molecular FormulaC29H30Cl2F2N6O2
Molecular Weight603.50 g/mol
Exact Mass602.18
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccc(F)cc3)c3ccc(F)cc3)c(=O)n21.Cl.Cl
InChIInChI=1S/C29H28F2N6O2.2ClH/c1-17-20(6-13-26(32)36-17)14-35-28(38)25-12-11-23-15-33-27(29(39)37(23)25)34-16-24(18-2-7-21(30)8-3-18)19-4-9-22(31)10-5-19;;/h2-10,13,15,24-25H,11-12,14,16H2,1H3,(H2,32,36)(H,33,34)(H,35,38);2*1H/t25-;;/m0../s1
InChIKeySSWCYKYCOBYGAY-WLOLSGMKSA-N
XLogP4.70
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.50
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride 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(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (CID 20678769) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NCC(c3ccc(F)cc3)c3ccc(F)cc3)c(=O)n21.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The InChIKey is SSWCYKYCOBYGAY-WLOLSGMKSA-N. The full InChI is InChI=1S/C29H28F2N6O2.2ClH/c1-17-20(6-13-26(32)36-17)14-35-28(38)25-12-11-23-15-33-27(29(39)37(23)25)34-16-24(18-2-7-21(30)8-3-18)19-4-9-22(31)10-5-19;;/h2-10,13,15,24-25H,11-12,14,16H2,1H3,(H2,32,36)(H,33,34)(H,35,38);2*1H/t25-;;/m0../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[2,2-bis(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride has a molecular weight of 603.50 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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(4-fluorophenyl)ethylamino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 20678769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).