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

C21H18F4N4O2 — CID 177050677

IUPAC3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
SMILESCOc1cc(F)cc(C(=O)N[C@H]2CCCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C21H18F4N4O2/c1-31-15-8-13(7-14(22)10-15)20(30)27-16-3-2-6-29-18(16)11-17(28-29)12-4-5-26-19(9-12)21(23,24)25/h4-5,7-11,16H,2-3,6H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyYKXKJMSLLUGESN-INIZCTEOSA-N
MW434.39 g/mol
LogP4.38
Rot. Bonds4

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

3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide (PubChem CID 177050677) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
PubChem CID177050677
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
SMILESCOc1cc(F)cc(C(=O)N[C@H]2CCCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C21H18F4N4O2/c1-31-15-8-13(7-14(22)10-15)20(30)27-16-3-2-6-29-18(16)11-17(28-29)12-4-5-26-19(9-12)21(23,24)25/h4-5,7-11,16H,2-3,6H2,1H3,(H,27,30)/t16-/m0/s1
InChIKeyYKXKJMSLLUGESN-INIZCTEOSA-N
XLogP4.38
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?
The IUPAC name of 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide (CID 177050677) is 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide.
What is the SMILES notation for 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?
The canonical SMILES for 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide is COc1cc(F)cc(C(=O)N[C@H]2CCCn3nc(-c4ccnc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?
The InChIKey is YKXKJMSLLUGESN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-31-15-8-13(7-14(22)10-15)20(30)27-16-3-2-6-29-18(16)11-17(28-29)12-4-5-26-19(9-12)21(23,24)25/h4-5,7-11,16H,2-3,6H2,1H3,(H,27,30)/t16-/m0/s1.
What are the key properties of 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide?
3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide has a molecular weight of 434.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide is sourced from PubChem (CID 177050677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).