4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide

C31H31F3N6O3 — CID 118173504

IUPAC4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-n1nc([C@@H]2CC[C@H](C)N(C(=O)C3CC3)C2)c2ccnc(N)c21
InChIInChI=1S/C31H31F3N6O3/c1-17-6-7-20(16-39(17)30(42)18-8-9-18)26-23-12-13-36-28(35)27(23)40(38-26)24-11-10-19(14-25(24)43-2)29(41)37-22-5-3-4-21(15-22)31(32,33)34/h3-5,10-15,17-18,20H,6-9,16H2,1-2H3,(H2,35,36)(H,37,41)/t17-,20+/m0/s1
InChIKeyDTOBOKWPQAVHNX-FXAWDEMLSA-N
MW592.62 g/mol
LogP5.79
Rot. Bonds6

About 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide

4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 118173504) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID118173504
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC Name4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-n1nc([C@@H]2CC[C@H](C)N(C(=O)C3CC3)C2)c2ccnc(N)c21
InChIInChI=1S/C31H31F3N6O3/c1-17-6-7-20(16-39(17)30(42)18-8-9-18)26-23-12-13-36-28(35)27(23)40(38-26)24-11-10-19(14-25(24)43-2)29(41)37-22-5-3-4-21(15-22)31(32,33)34/h3-5,10-15,17-18,20H,6-9,16H2,1-2H3,(H2,35,36)(H,37,41)/t17-,20+/m0/s1
InChIKeyDTOBOKWPQAVHNX-FXAWDEMLSA-N
XLogP5.79
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 118173504) is 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide is COc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)ccc1-n1nc([C@@H]2CC[C@H](C)N(C(=O)C3CC3)C2)c2ccnc(N)c21.
What is the InChIKey of 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DTOBOKWPQAVHNX-FXAWDEMLSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-17-6-7-20(16-39(17)30(42)18-8-9-18)26-23-12-13-36-28(35)27(23)40(38-26)24-11-10-19(14-25(24)43-2)29(41)37-22-5-3-4-21(15-22)31(32,33)34/h3-5,10-15,17-18,20H,6-9,16H2,1-2H3,(H2,35,36)(H,37,41)/t17-,20+/m0/s1.
What are the key properties of 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 592.62 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118173504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).