[(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

C25H24F3N7O3 — CID 162454079

About [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid

[(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (PubChem CID 162454079) has the molecular formula C25H24F3N7O3 and a molecular weight of 527.51 g/mol. Its IUPAC name is [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
• PubChem CID: 162454079
• Molecular Formula: C25H24F3N7O3
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.19
• IUPAC Name: [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid
• SMILES: O=C(O)N[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)C1
• InChI: InChI=1S/C25H24F3N7O3/c26-25(27,28)18-10-29-22-20(21(18)34-8-4-7-17(14-34)32-24(37)38)19(11-30-22)33-23(36)16-9-31-35(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,9-11,13,17,32H,4,7-8,12,14H2,(H,29,30)(H,33,36)(H,37,38)/t17-/m1/s1
• InChIKey: YFTXQNZGHZNRCV-QGZVFWFLSA-N
• XLogP: 4.32
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?

The IUPAC name of [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid (CID 162454079) is [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is O=C(O)N[C@@H]1CCCN(c2c(C(F)(F)F)cnc3[nH]cc(NC(=O)c4cnn(Cc5ccccc5)c4)c23)C1.

What is the InChIKey of [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?

The InChIKey is YFTXQNZGHZNRCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H24F3N7O3/c26-25(27,28)18-10-29-22-20(21(18)34-8-4-7-17(14-34)32-24(37)38)19(11-30-22)33-23(36)16-9-31-35(13-16)12-15-5-2-1-3-6-15/h1-3,5-6,9-11,13,17,32H,4,7-8,12,14H2,(H,29,30)(H,33,36)(H,37,38)/t17-/m1/s1.

What are the key properties of [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid?

[(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid has a molecular weight of 527.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[(1-benzylpyrazole-4-carbonyl)amino]-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 162454079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).