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

C32H34N6O3 — CID 118173576

IUPAC4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)benzamide
SMILESC[C@H]1CC[C@@H](c2nn(-c3ccc(C(=O)Nc4cccc(OC5CC5)c4)cc3)c3c(N)nccc23)CN1C(=O)C1CC1
InChIInChI=1S/C32H34N6O3/c1-19-5-6-22(18-37(19)32(40)21-7-8-21)28-27-15-16-34-30(33)29(27)38(36-28)24-11-9-20(10-12-24)31(39)35-23-3-2-4-26(17-23)41-25-13-14-25/h2-4,9-12,15-17,19,21-22,25H,5-8,13-14,18H2,1H3,(H2,33,34)(H,35,39)/t19-,22+/m0/s1
InChIKeyPXSQKPKBUWAPSM-SIKLNZKXSA-N
MW550.66 g/mol
LogP5.30
Rot. Bonds7

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

4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)benzamide (PubChem CID 118173576) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 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]-N-(3-cyclopropyloxyphenyl)benzamide.

Molecular Properties

Compound Name4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)benzamide
PubChem CID118173576
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)benzamide
SMILESC[C@H]1CC[C@@H](c2nn(-c3ccc(C(=O)Nc4cccc(OC5CC5)c4)cc3)c3c(N)nccc23)CN1C(=O)C1CC1
InChIInChI=1S/C32H34N6O3/c1-19-5-6-22(18-37(19)32(40)21-7-8-21)28-27-15-16-34-30(33)29(27)38(36-28)24-11-9-20(10-12-24)31(39)35-23-3-2-4-26(17-23)41-25-13-14-25/h2-4,9-12,15-17,19,21-22,25H,5-8,13-14,18H2,1H3,(H2,33,34)(H,35,39)/t19-,22+/m0/s1
InChIKeyPXSQKPKBUWAPSM-SIKLNZKXSA-N
XLogP5.30
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-N-(3-cyclopropyloxyphenyl)benzamide?
The IUPAC name of 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)benzamide (CID 118173576) is 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)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]-N-(3-cyclopropyloxyphenyl)benzamide?
The canonical SMILES for 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)benzamide is C[C@H]1CC[C@@H](c2nn(-c3ccc(C(=O)Nc4cccc(OC5CC5)c4)cc3)c3c(N)nccc23)CN1C(=O)C1CC1.
What is the InChIKey of 4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)benzamide?
The InChIKey is PXSQKPKBUWAPSM-SIKLNZKXSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-19-5-6-22(18-37(19)32(40)21-7-8-21)28-27-15-16-34-30(33)29(27)38(36-28)24-11-9-20(10-12-24)31(39)35-23-3-2-4-26(17-23)41-25-13-14-25/h2-4,9-12,15-17,19,21-22,25H,5-8,13-14,18H2,1H3,(H2,33,34)(H,35,39)/t19-,22+/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]-N-(3-cyclopropyloxyphenyl)benzamide?
4-[7-amino-3-[(3R,6S)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-(3-cyclopropyloxyphenyl)benzamide has a molecular weight of 550.66 g/mol, XLogP of 5.30, 7 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]-N-(3-cyclopropyloxyphenyl)benzamide is sourced from PubChem (CID 118173576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).