N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide

C21H19F3N4O2 — CID 177050253

IUPACN-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2cc3n(n2)CCC[C@@H]3NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H19F3N4O2/c1-30-19-11-13(7-8-25-19)17-12-18-16(6-3-9-28(18)27-17)26-20(29)14-4-2-5-15(10-14)21(22,23)24/h2,4-5,7-8,10-12,16H,3,6,9H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyPZJKEKHZCRTCED-INIZCTEOSA-N
MW416.40 g/mol
LogP4.24
Rot. Bonds4

About N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide

N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 177050253) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID177050253
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC NameN-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(-c2cc3n(n2)CCC[C@@H]3NC(=O)c2cccc(C(F)(F)F)c2)ccn1
InChIInChI=1S/C21H19F3N4O2/c1-30-19-11-13(7-8-25-19)17-12-18-16(6-3-9-28(18)27-17)26-20(29)14-4-2-5-15(10-14)21(22,23)24/h2,4-5,7-8,10-12,16H,3,6,9H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyPZJKEKHZCRTCED-INIZCTEOSA-N
XLogP4.24
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide (CID 177050253) is N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide is COc1cc(-c2cc3n(n2)CCC[C@@H]3NC(=O)c2cccc(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is PZJKEKHZCRTCED-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-30-19-11-13(7-8-25-19)17-12-18-16(6-3-9-28(18)27-17)26-20(29)14-4-2-5-15(10-14)21(22,23)24/h2,4-5,7-8,10-12,16H,3,6,9H2,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide?
N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 416.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 177050253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).