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

C30H32F3N5O — CID 67091622

IUPAC[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)c(F)cc2F)CCN3)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C30H32F3N5O/c31-25-16-27(33)26(32)14-23(25)18-37-13-9-34-29-28(37)15-22(17-35-29)20-5-7-21(8-6-20)30(39)38-12-3-4-24(38)19-36-10-1-2-11-36/h5-8,14-17,24H,1-4,9-13,18-19H2,(H,34,35)
InChIKeyZTLOOZGKUUPJJQ-UHFFFAOYSA-N
MW535.61 g/mol
LogP5.30
Rot. Bonds6

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

[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone (PubChem CID 67091622) has the molecular formula C30H32F3N5O and a molecular weight of 535.61 g/mol. Its IUPAC name is [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone.

Molecular Properties

Compound Name[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone
PubChem CID67091622
Molecular FormulaC30H32F3N5O
Molecular Weight535.61 g/mol
Exact Mass535.26
IUPAC Name[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)c(F)cc2F)CCN3)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C30H32F3N5O/c31-25-16-27(33)26(32)14-23(25)18-37-13-9-34-29-28(37)15-22(17-35-29)20-5-7-21(8-6-20)30(39)38-12-3-4-24(38)19-36-10-1-2-11-36/h5-8,14-17,24H,1-4,9-13,18-19H2,(H,34,35)
InChIKeyZTLOOZGKUUPJJQ-UHFFFAOYSA-N
XLogP5.30
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[4-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 46871638
[4-[5-Amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-piperazin-1-ylmethanone
CID 71711915
N-[3-[6-(3-pyrrolidin-1-ylpropylamino)-3-pyridinyl]phenyl]benzamide
CID 44526802
N-(2-fluorophenyl)-1-(piperidin-1-yl)isoquinoline-4-carboxamide
CID 16031303
2-(2,6-Difluorophenyl)-4-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 168284796
4-methyl-N-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide
CID 2768253
2-(5-Methylpyridin-2-YL)-3-[(pyridin-3-YL)amino]-2,3-dihydro-1H-isoindol-1-one
CID 5308756
N-[(2R,4aS,6R,8aR)-6-(4-Pyridin-2-yl-piperazin-1-yl)-decahydro-naphthalen-2-yl]-benzamide
CID 10025040
N-[(2R,4aS,6S,8aR)-6-(4-Pyridin-2-yl-piperazin-1-yl)-decahydro-naphthalen-2-yl]-benzamide
CID 10047648
N-[(2S,4aS,6R,8aR)-6-(4-Pyridin-2-yl-piperazin-1-yl)-decahydro-naphthalen-2-yl]-benzamide
CID 10047649
(4-Phenylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 774146
Biphenyl-4-carboxylic acid [6-(3-methylamino-pyrrolidin-1-yl)-pyridin-3-yl]-amide
CID 11610423

Frequently Asked Questions

What is the IUPAC name of [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone?
The IUPAC name of [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone (CID 67091622) is [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone.
What is the SMILES notation for [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone?
The canonical SMILES for [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone is O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)c(F)cc2F)CCN3)cc1)N1CCCC1CN1CCCC1.
What is the InChIKey of [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone?
The InChIKey is ZTLOOZGKUUPJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O/c31-25-16-27(33)26(32)14-23(25)18-37-13-9-34-29-28(37)15-22(17-35-29)20-5-7-21(8-6-20)30(39)38-12-3-4-24(38)19-36-10-1-2-11-36/h5-8,14-17,24H,1-4,9-13,18-19H2,(H,34,35).
What are the key properties of [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone?
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone has a molecular weight of 535.61 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[1-[(2,4,5-trifluorophenyl)methyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-7-yl]phenyl]methanone is sourced from PubChem (CID 67091622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).