N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C32H31F5N4O2 — CID 71186844

IUPACN-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(C)Oc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C32H31F5N4O2/c1-19(2)43-24-11-9-21(10-12-24)25-7-5-13-38-30(25)27(16-20-14-22(33)17-23(34)15-20)39-29(42)18-41-28-8-4-3-6-26(28)31(40-41)32(35,36)37/h5,7,9-15,17,19,27H,3-4,6,8,16,18H2,1-2H3,(H,39,42)
InChIKeyYUVPLHIBVNNDNT-UHFFFAOYSA-N
MW598.62 g/mol
LogP7.01
Rot. Bonds9

About N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71186844) has the molecular formula C32H31F5N4O2 and a molecular weight of 598.62 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID71186844
Molecular FormulaC32H31F5N4O2
Molecular Weight598.62 g/mol
Exact Mass598.24
IUPAC NameN-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(C)Oc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C32H31F5N4O2/c1-19(2)43-24-11-9-21(10-12-24)25-7-5-13-38-30(25)27(16-20-14-22(33)17-23(34)15-20)39-29(42)18-41-28-8-4-3-6-26(28)31(40-41)32(35,36)37/h5,7,9-15,17,19,27H,3-4,6,8,16,18H2,1-2H3,(H,39,42)
InChIKeyYUVPLHIBVNNDNT-UHFFFAOYSA-N
XLogP7.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71186844) is N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CC(C)Oc1ccc(-c2cccnc2C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is YUVPLHIBVNNDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5N4O2/c1-19(2)43-24-11-9-21(10-12-24)25-7-5-13-38-30(25)27(16-20-14-22(33)17-23(34)15-20)39-29(42)18-41-28-8-4-3-6-26(28)31(40-41)32(35,36)37/h5,7,9-15,17,19,27H,3-4,6,8,16,18H2,1-2H3,(H,39,42).
What are the key properties of N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 598.62 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-1-[3-(4-propan-2-yloxyphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71186844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).