4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H26F3N9O2 — CID 118190737

IUPAC4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1[nH]ncc1C(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C29H26F3N9O2/c1-16-22(14-36-38-16)28(43)40-12-2-3-18(15-40)24-21-9-11-35-26(33)25(21)41(39-24)20-6-4-17(5-7-20)27(42)37-23-13-19(8-10-34-23)29(30,31)32/h4-11,13-14,18H,2-3,12,15H2,1H3,(H2,33,35)(H,36,38)(H,34,37,42)/t18-/m1/s1
InChIKeyAVIPSFKBEBBGRV-GOSISDBHSA-N
MW589.58 g/mol
LogP4.72
Rot. Bonds5

About 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118190737) has the molecular formula C29H26F3N9O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118190737
Molecular FormulaC29H26F3N9O2
Molecular Weight589.58 g/mol
Exact Mass589.22
IUPAC Name4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCc1[nH]ncc1C(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1
InChIInChI=1S/C29H26F3N9O2/c1-16-22(14-36-38-16)28(43)40-12-2-3-18(15-40)24-21-9-11-35-26(33)25(21)41(39-24)20-6-4-17(5-7-20)27(42)37-23-13-19(8-10-34-23)29(30,31)32/h4-11,13-14,18H,2-3,12,15H2,1H3,(H2,33,35)(H,36,38)(H,34,37,42)/t18-/m1/s1
InChIKeyAVIPSFKBEBBGRV-GOSISDBHSA-N
XLogP4.72
TPSA147.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.58
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118190737) is 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Cc1[nH]ncc1C(=O)N1CCC[C@@H](c2nn(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccc23)C1.
What is the InChIKey of 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is AVIPSFKBEBBGRV-GOSISDBHSA-N. The full InChI is InChI=1S/C29H26F3N9O2/c1-16-22(14-36-38-16)28(43)40-12-2-3-18(15-40)24-21-9-11-35-26(33)25(21)41(39-24)20-6-4-17(5-7-20)27(42)37-23-13-19(8-10-34-23)29(30,31)32/h4-11,13-14,18H,2-3,12,15H2,1H3,(H2,33,35)(H,36,38)(H,34,37,42)/t18-/m1/s1.
What are the key properties of 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 589.58 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-3-[(3R)-1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]pyrazolo[3,4-c]pyridin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118190737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).