[2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C29H30F6N6O4 — CID 127024129

IUPAC[2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nccc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc12)N1CCOCC1
InChIInChI=1S/C27H29F3N6O2.C2HF3O2/c28-17-1-4-19(20(29)15-17)22(30)16-6-9-35(10-7-16)26-25(32-18-2-3-18)33-21-5-8-31-24(23(21)34-26)27(37)36-11-13-38-14-12-36;3-2(4,5)1(6)7/h1,4-5,8,15-16,18,22H,2-3,6-7,9-14H2,(H,32,33);(H,6,7)/t22-;/m1./s1
InChIKeyWFVKZRIJRDXACL-VZYDHVRKSA-N
MW640.59 g/mol
LogP4.91
Rot. Bonds6

About [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127024129) has the molecular formula C29H30F6N6O4 and a molecular weight of 640.59 g/mol. Its IUPAC name is [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127024129
Molecular FormulaC29H30F6N6O4
Molecular Weight640.59 g/mol
Exact Mass640.22
IUPAC Name[2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1nccc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc12)N1CCOCC1
InChIInChI=1S/C27H29F3N6O2.C2HF3O2/c28-17-1-4-19(20(29)15-17)22(30)16-6-9-35(10-7-16)26-25(32-18-2-3-18)33-21-5-8-31-24(23(21)34-26)27(37)36-11-13-38-14-12-36;3-2(4,5)1(6)7/h1,4-5,8,15-16,18,22H,2-3,6-7,9-14H2,(H,32,33);(H,6,7)/t22-;/m1./s1
InChIKeyWFVKZRIJRDXACL-VZYDHVRKSA-N
XLogP4.91
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US8653087, III-382
CID 68036155
US8653087, III-393
CID 68036171
2-[(7R,9aS)-7-[8-amino-1-[4-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-4-oxo-3,6,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl]acetic acid
CID 77107656
methyl 2-((7R,9aS)-7-(8-amino-1-(4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)imidazo[1,5-a]pyrazin-3-yl)-4-oxohexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl)acetate
CID 86727886
2-(1,1-difluoropropyl)-N-[6-methyl-5-(6-morpholin-4-ylpyrazin-2-yl)pyridin-3-yl]pyridine-4-carboxamide
CID 90460448
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-morpholin-4-ylquinazolin-4-yl)pyrazine-2-carboxamide
CID 118873315
US8653087, III-385
CID 68036164
azetidin-1-yl-[2-(cyclopropylamino)-3-[4-[(S)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-7-yl]methanone
CID 90039351
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-(1,5-naphthyridin-2-ylamino)-4-(oxan-3-ylamino)pyridine-3-carboxamide
CID 90155153
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(7-fluoro-1,5-naphthyridin-2-yl)amino]-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 90155155
US10265307, Example 32
CID 90279391
US10265307, Example 33
CID 90279411

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 127024129) is [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1nccc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc12)N1CCOCC1.
What is the InChIKey of [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WFVKZRIJRDXACL-VZYDHVRKSA-N. The full InChI is InChI=1S/C27H29F3N6O2.C2HF3O2/c28-17-1-4-19(20(29)15-17)22(30)16-6-9-35(10-7-16)26-25(32-18-2-3-18)33-21-5-8-31-24(23(21)34-26)27(37)36-11-13-38-14-12-36;3-2(4,5)1(6)7/h1,4-5,8,15-16,18,22H,2-3,6-7,9-14H2,(H,32,33);(H,6,7)/t22-;/m1./s1.
What are the key properties of [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 640.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazin-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).