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

C34H32F5N5O3 — CID 71187042

IUPACN-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C34H32F5N5O3/c35-24-15-21(16-25(36)19-24)17-28(41-30(45)20-44-29-9-2-1-7-27(29)32(42-44)34(37,38)39)31-26(8-4-10-40-31)22-5-3-6-23(18-22)33(46)43-11-13-47-14-12-43/h3-6,8,10,15-16,18-19,28H,1-2,7,9,11-14,17,20H2,(H,41,45)
InChIKeyAJYSSCFJDNRBJJ-UHFFFAOYSA-N
MW653.65 g/mol
LogP5.69
Rot. Bonds8

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

N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 71187042) has the molecular formula C34H32F5N5O3 and a molecular weight of 653.65 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID71187042
Molecular FormulaC34H32F5N5O3
Molecular Weight653.65 g/mol
Exact Mass653.24
IUPAC NameN-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)N2CCOCC2)c1
InChIInChI=1S/C34H32F5N5O3/c35-24-15-21(16-25(36)19-24)17-28(41-30(45)20-44-29-9-2-1-7-27(29)32(42-44)34(37,38)39)31-26(8-4-10-40-31)22-5-3-6-23(18-22)33(46)43-11-13-47-14-12-43/h3-6,8,10,15-16,18-19,28H,1-2,7,9,11-14,17,20H2,(H,41,45)
InChIKeyAJYSSCFJDNRBJJ-UHFFFAOYSA-N
XLogP5.69
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.65
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-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-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 71187042) is N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-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-[3-(morpholine-4-carbonyl)phenyl]-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-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NC(Cc1cc(F)cc(F)c1)c1ncccc1-c1cccc(C(=O)N2CCOCC2)c1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is AJYSSCFJDNRBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F5N5O3/c35-24-15-21(16-25(36)19-24)17-28(41-30(45)20-44-29-9-2-1-7-27(29)32(42-44)34(37,38)39)31-26(8-4-10-40-31)22-5-3-6-23(18-22)33(46)43-11-13-47-14-12-43/h3-6,8,10,15-16,18-19,28H,1-2,7,9,11-14,17,20H2,(H,41,45).
What are the key properties of N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 653.65 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 71187042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).