[4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C30H32F3N5O2 — CID 134291875

IUPAC[4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)c(F)cc2F)C(O)CN3)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C30H32F3N5O2/c31-24-14-26(33)25(32)12-22(24)17-38-27-13-21(15-34-29(27)35-16-28(38)39)19-5-7-20(8-6-19)30(40)37-11-3-4-23(37)18-36-9-1-2-10-36/h5-8,12-15,23,28,39H,1-4,9-11,16-18H2,(H,34,35)/t23-,28?/m0/s1
InChIKeyZHXIFDNJOANQEL-UHFKCPIBSA-N
MW551.61 g/mol
LogP4.62
Rot. Bonds6

About [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 134291875) has the molecular formula C30H32F3N5O2 and a molecular weight of 551.61 g/mol. Its IUPAC name is [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID134291875
Molecular FormulaC30H32F3N5O2
Molecular Weight551.61 g/mol
Exact Mass551.25
IUPAC Name[4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)c(F)cc2F)C(O)CN3)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C30H32F3N5O2/c31-24-14-26(33)25(32)12-22(24)17-38-27-13-21(15-34-29(27)35-16-28(38)39)19-5-7-20(8-6-19)30(40)37-11-3-4-23(37)18-36-9-1-2-10-36/h5-8,12-15,23,28,39H,1-4,9-11,16-18H2,(H,34,35)/t23-,28?/m0/s1
InChIKeyZHXIFDNJOANQEL-UHFKCPIBSA-N
XLogP4.62
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.61
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 134291875) is [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)c(F)cc2F)C(O)CN3)cc1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZHXIFDNJOANQEL-UHFKCPIBSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c31-24-14-26(33)25(32)12-22(24)17-38-27-13-21(15-34-29(27)35-16-28(38)39)19-5-7-20(8-6-19)30(40)37-11-3-4-23(37)18-36-9-1-2-10-36/h5-8,12-15,23,28,39H,1-4,9-11,16-18H2,(H,34,35)/t23-,28?/m0/s1.
What are the key properties of [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 551.61 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-hydroxy-1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134291875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).