(5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid

C24H22ClF4N5O3 — CID 127024776

IUPAC(5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H21ClFN5O.C2HF3O2/c23-14-1-4-17(24)16(11-14)20(30)13-6-9-29(10-7-13)22-21(26-15-2-3-15)27-18-5-8-25-12-19(18)28-22;3-2(4,5)1(6)7/h1,4-5,8,11-13,15H,2-3,6-7,9-10H2,(H,26,27);(H,6,7)
InChIKeyAFJICVRORVXILI-UHFFFAOYSA-N
MW539.92 g/mol
LogP5.12
Rot. Bonds5

About (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid

(5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 127024776) has the molecular formula C24H22ClF4N5O3 and a molecular weight of 539.92 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID127024776
Molecular FormulaC24H22ClF4N5O3
Molecular Weight539.92 g/mol
Exact Mass539.13
IUPAC Name(5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H21ClFN5O.C2HF3O2/c23-14-1-4-17(24)16(11-14)20(30)13-6-9-29(10-7-13)22-21(26-15-2-3-15)27-18-5-8-25-12-19(18)28-22;3-2(4,5)1(6)7/h1,4-5,8,11-13,15H,2-3,6-7,9-10H2,(H,26,27);(H,6,7)
InChIKeyAFJICVRORVXILI-UHFFFAOYSA-N
XLogP5.12
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.92
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[1-(7-chloro-1,5-naphthyridin-2-yl)azetidin-3-yl]pyrazin-2-yl]-2-fluoro-N-methylbenzamide
CID 72714855
4-[(S)-1-(3-Chloro-4-fluoro-phenyl)-2-methylamino-ethylamino]-pyrido[3,2-d]pyrimidine-8-carboxylic acid amide
CID 76073223
4-[(S)-1-(3-Chloro-4-fluoro-phenyl)-2-ethylamino-ethylamino]-pyrido[3,2-d]pyrimidine-8-carboxylic acid amide
CID 76073262
7-chloro-N-cyclopropyl-3-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine
CID 90037926
4-Chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile
CID 90038387
N-cyclopropyl-3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-7-methylpyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 90038652
4-[4-(3-Chloro-4-fluoro-phenyl)-piperidin-3-ylamino]-pyrido[3,2-d]pyrimidine-8-carboxamide
CID 90193885
3-[4-[(5-chloro-2-fluorophenyl)-difluoromethyl]piperidin-1-yl]-N-cyclopropylpyrido[3,4-b]pyrazin-2-amine
CID 118308672
7-chloro-N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024110
2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N,N-dimethylpyrido[3,4-b]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 127024117
N-cyclopropyl-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024159
N-cyclopropyl-3-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine;2,2,2-trifluoroacetic acid
CID 127024284

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 127024776) is (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1F)C1CCN(c2nc3cnccc3nc2NC2CC2)CC1.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AFJICVRORVXILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O.C2HF3O2/c23-14-1-4-17(24)16(11-14)20(30)13-6-9-29(10-7-13)22-21(26-15-2-3-15)27-18-5-8-25-12-19(18)28-22;3-2(4,5)1(6)7/h1,4-5,8,11-13,15H,2-3,6-7,9-10H2,(H,26,27);(H,6,7).
What are the key properties of (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid?
(5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 539.92 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).