N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide

C27H24F3N7O3 — CID 134435683

IUPACN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4ncccc4C(F)(F)F)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H24F3N7O3/c1-2-40-18-10-19(25-17(11-31)13-34-37(25)14-18)16-5-6-23(33-12-16)36-9-7-21(22(38)15-36)35-26(39)24-20(27(28,29)30)4-3-8-32-24/h3-6,8,10,12-14,21-22,38H,2,7,9,15H2,1H3,(H,35,39)/t21-,22-/m0/s1
InChIKeyZRKQWJKSOKTMOD-VXKWHMMOSA-N
MW551.53 g/mol
LogP3.45
Rot. Bonds6

About N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide

N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 134435683) has the molecular formula C27H24F3N7O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID134435683
Molecular FormulaC27H24F3N7O3
Molecular Weight551.53 g/mol
Exact Mass551.19
IUPAC NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4ncccc4C(F)(F)F)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C27H24F3N7O3/c1-2-40-18-10-19(25-17(11-31)13-34-37(25)14-18)16-5-6-23(33-12-16)36-9-7-21(22(38)15-36)35-26(39)24-20(27(28,29)30)4-3-8-32-24/h3-6,8,10,12-14,21-22,38H,2,7,9,15H2,1H3,(H,35,39)/t21-,22-/m0/s1
InChIKeyZRKQWJKSOKTMOD-VXKWHMMOSA-N
XLogP3.45
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide (CID 134435683) is N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)c4ncccc4C(F)(F)F)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1.
What is the InChIKey of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ZRKQWJKSOKTMOD-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H24F3N7O3/c1-2-40-18-10-19(25-17(11-31)13-34-37(25)14-18)16-5-6-23(33-12-16)36-9-7-21(22(38)15-36)35-26(39)24-20(27(28,29)30)4-3-8-32-24/h3-6,8,10,12-14,21-22,38H,2,7,9,15H2,1H3,(H,35,39)/t21-,22-/m0/s1.
What are the key properties of N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide?
N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 551.53 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-3-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 134435683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).