(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone

C23H19F5N6O2 — CID 164798709

IUPAC(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone
SMILESCn1ncc2c(N)nc3cnc(C(=O)N4CCOC[C@@H]4c4ccc(C(F)(F)C(F)(F)F)cc4)cc3c21
InChIInChI=1S/C23H19F5N6O2/c1-33-19-14-8-16(30-10-17(14)32-20(29)15(19)9-31-33)21(35)34-6-7-36-11-18(34)12-2-4-13(5-3-12)22(24,25)23(26,27)28/h2-5,8-10,18H,6-7,11H2,1H3,(H2,29,32)/t18-/m1/s1
InChIKeyIHTPXXVHADFSGN-GOSISDBHSA-N
MW506.44 g/mol
LogP3.97
Rot. Bonds3

About (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone

(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone (PubChem CID 164798709) has the molecular formula C23H19F5N6O2 and a molecular weight of 506.44 g/mol. Its IUPAC name is (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone
PubChem CID164798709
Molecular FormulaC23H19F5N6O2
Molecular Weight506.44 g/mol
Exact Mass506.15
IUPAC Name(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone
SMILESCn1ncc2c(N)nc3cnc(C(=O)N4CCOC[C@@H]4c4ccc(C(F)(F)C(F)(F)F)cc4)cc3c21
InChIInChI=1S/C23H19F5N6O2/c1-33-19-14-8-16(30-10-17(14)32-20(29)15(19)9-31-33)21(35)34-6-7-36-11-18(34)12-2-4-13(5-3-12)22(24,25)23(26,27)28/h2-5,8-10,18H,6-7,11H2,1H3,(H2,29,32)/t18-/m1/s1
InChIKeyIHTPXXVHADFSGN-GOSISDBHSA-N
XLogP3.97
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5-aminopyrimido[4,5-c][1,7]naphthyridin-9-yl)-[(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
CID 164798754
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(2,2,2-trifluoroethyl)phenyl]morpholin-4-yl]methanone
CID 164798691
(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(1S,9R)-5-(trifluoromethyl)-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]methanone
CID 176751299
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(trifluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 164798385
N'-[4-(2-methylpyrazol-3-yl)-6-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholine-4-carbonyl]-3-pyridinyl]methanimidamide
CID 164798558
[(3S)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl]-[(3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]morpholin-4-yl]methanone
CID 164798589
[(3S)-4-amino-3-methyl-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl]-[(3S)-3-(4-fluoro-3-methylphenyl)morpholin-4-yl]methanone
CID 164981184
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3S)-3-[6-(difluoromethoxy)-3-pyridinyl]morpholin-4-yl]methanone
CID 164798492
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 164798606
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3R)-3-[5-(trifluoromethyl)pyrazin-2-yl]morpholin-4-yl]methanone
CID 164798620
4-amino-1-methyl-N-(1-methylpyrazol-4-yl)-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]pyrazolo[4,5-c][1,7]naphthyridine-8-carboxamide
CID 163383657
(4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl)-[(3R,5S)-3-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]morpholin-4-yl]methanone
CID 164798672

Frequently Asked Questions

What is the IUPAC name of (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone?
The IUPAC name of (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone (CID 164798709) is (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone.
What is the SMILES notation for (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone?
The canonical SMILES for (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone is Cn1ncc2c(N)nc3cnc(C(=O)N4CCOC[C@@H]4c4ccc(C(F)(F)C(F)(F)F)cc4)cc3c21.
What is the InChIKey of (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone?
The InChIKey is IHTPXXVHADFSGN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H19F5N6O2/c1-33-19-14-8-16(30-10-17(14)32-20(29)15(19)9-31-33)21(35)34-6-7-36-11-18(34)12-2-4-13(5-3-12)22(24,25)23(26,27)28/h2-5,8-10,18H,6-7,11H2,1H3,(H2,29,32)/t18-/m1/s1.
What are the key properties of (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone?
(4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone has a molecular weight of 506.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-1-methylpyrazolo[4,5-c][1,7]naphthyridin-8-yl)-[(3S)-3-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]morpholin-4-yl]methanone is sourced from PubChem (CID 164798709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).