N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C25H27ClF3N7O2 — CID 177295644

About N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 177295644) has the molecular formula C25H27ClF3N7O2 and a molecular weight of 549.99 g/mol. Its IUPAC name is N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 177295644
• Molecular Formula: C25H27ClF3N7O2
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.19
• IUPAC Name: N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: CC(=O)N1C[C@@H](NC(=O)N2CCc3nn(C)cc3C2)C[C@@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
• InChI: InChI=1S/C25H27ClF3N7O2/c1-14(37)36-12-17(30-22-9-23(25(27,28)29)32-21-4-3-16(26)7-19(21)22)8-18(13-36)31-24(38)35-6-5-20-15(11-35)10-34(2)33-20/h3-4,7,9-10,17-18H,5-6,8,11-13H2,1-2H3,(H,30,32)(H,31,38)/t17-,18+/m1/s1
• InChIKey: MKZZDBAGDIWMCK-MSOLQXFVSA-N
• XLogP: 3.81
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 177295644) is N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is CC(=O)N1C[C@@H](NC(=O)N2CCc3nn(C)cc3C2)C[C@@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1.

What is the InChIKey of N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is MKZZDBAGDIWMCK-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2/c1-14(37)36-12-17(30-22-9-23(25(27,28)29)32-21-4-3-16(26)7-19(21)22)8-18(13-36)31-24(38)35-6-5-20-15(11-35)10-34(2)33-20/h3-4,7,9-10,17-18H,5-6,8,11-13H2,1-2H3,(H,30,32)(H,31,38)/t17-,18+/m1/s1.

What are the key properties of N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 549.99 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-1-acetyl-5-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]piperidin-3-yl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 177295644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).