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

C26H27F3N6O3 — CID 134434808

IUPACN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)C4(C(F)(F)F)CCC4)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C26H27F3N6O3/c1-2-38-18-10-19(23-17(11-30)13-32-35(23)14-18)16-4-5-22(31-12-16)34-9-6-20(21(36)15-34)33-24(37)25(7-3-8-25)26(27,28)29/h4-5,10,12-14,20-21,36H,2-3,6-9,15H2,1H3,(H,33,37)/t20-,21-/m0/s1
InChIKeyDWFATGGKQKDFDY-SFTDATJTSA-N
MW528.54 g/mol
LogP3.46
Rot. Bonds6

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

N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide (PubChem CID 134434808) has the molecular formula C26H27F3N6O3 and a molecular weight of 528.54 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]-1-(trifluoromethyl)cyclobutane-1-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]-1-(trifluoromethyl)cyclobutane-1-carboxamide
PubChem CID134434808
Molecular FormulaC26H27F3N6O3
Molecular Weight528.54 g/mol
Exact Mass528.21
IUPAC NameN-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide
SMILESCCOc1cc(-c2ccc(N3CC[C@H](NC(=O)C4(C(F)(F)F)CCC4)[C@@H](O)C3)nc2)c2c(C#N)cnn2c1
InChIInChI=1S/C26H27F3N6O3/c1-2-38-18-10-19(23-17(11-30)13-32-35(23)14-18)16-4-5-22(31-12-16)34-9-6-20(21(36)15-34)33-24(37)25(7-3-8-25)26(27,28)29/h4-5,10,12-14,20-21,36H,2-3,6-9,15H2,1H3,(H,33,37)/t20-,21-/m0/s1
InChIKeyDWFATGGKQKDFDY-SFTDATJTSA-N
XLogP3.46
TPSA115.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-1-(trifluoromethyl)cyclobutane-1-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]-1-(trifluoromethyl)cyclobutane-1-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]-1-(trifluoromethyl)cyclobutane-1-carboxamide (CID 134434808) is N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-1-(trifluoromethyl)cyclobutane-1-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]-1-(trifluoromethyl)cyclobutane-1-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]-1-(trifluoromethyl)cyclobutane-1-carboxamide is CCOc1cc(-c2ccc(N3CC[C@H](NC(=O)C4(C(F)(F)F)CCC4)[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]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
The InChIKey is DWFATGGKQKDFDY-SFTDATJTSA-N. The full InChI is InChI=1S/C26H27F3N6O3/c1-2-38-18-10-19(23-17(11-30)13-32-35(23)14-18)16-4-5-22(31-12-16)34-9-6-20(21(36)15-34)33-24(37)25(7-3-8-25)26(27,28)29/h4-5,10,12-14,20-21,36H,2-3,6-9,15H2,1H3,(H,33,37)/t20-,21-/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]-1-(trifluoromethyl)cyclobutane-1-carboxamide?
N-[(3S,4S)-1-[5-(3-cyano-6-ethoxypyrazolo[1,5-a]pyridin-4-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-1-(trifluoromethyl)cyclobutane-1-carboxamide has a molecular weight of 528.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1-(trifluoromethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 134434808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).