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

C35H35F4N5O3 — CID 90162543

IUPACN-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C35H35F4N5O3/c1-22-16-23(18-26(36)17-22)19-29(41-31(45)21-44-30-10-3-2-8-28(30)33(42-44)35(37,38)39)32-27(9-5-11-40-32)24-6-4-7-25(20-24)34(46)43-12-14-47-15-13-43/h4-7,9,11,16-18,20,29H,2-3,8,10,12-15,19,21H2,1H3,(H,41,45)/t29-/m0/s1
InChIKeyULXOBEGDIJUUOM-LJAQVGFWSA-N
MW649.69 g/mol
LogP5.86
Rot. Bonds8

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

N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 90162543) has the molecular formula C35H35F4N5O3 and a molecular weight of 649.69 g/mol. Its IUPAC name is N-[(1S)-2-(3-fluoro-5-methylphenyl)-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-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID90162543
Molecular FormulaC35H35F4N5O3
Molecular Weight649.69 g/mol
Exact Mass649.27
IUPAC NameN-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C35H35F4N5O3/c1-22-16-23(18-26(36)17-22)19-29(41-31(45)21-44-30-10-3-2-8-28(30)33(42-44)35(37,38)39)32-27(9-5-11-40-32)24-6-4-7-25(20-24)34(46)43-12-14-47-15-13-43/h4-7,9,11,16-18,20,29H,2-3,8,10,12-15,19,21H2,1H3,(H,41,45)/t29-/m0/s1
InChIKeyULXOBEGDIJUUOM-LJAQVGFWSA-N
XLogP5.86
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.69
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(3-fluoro-5-methylphenyl)-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-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 90162543) is N-[(1S)-2-(3-fluoro-5-methylphenyl)-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-[(1S)-2-(3-fluoro-5-methylphenyl)-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-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(C(=O)N3CCOCC3)c2)c1.
What is the InChIKey of N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is ULXOBEGDIJUUOM-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H35F4N5O3/c1-22-16-23(18-26(36)17-22)19-29(41-31(45)21-44-30-10-3-2-8-28(30)33(42-44)35(37,38)39)32-27(9-5-11-40-32)24-6-4-7-25(20-24)34(46)43-12-14-47-15-13-43/h4-7,9,11,16-18,20,29H,2-3,8,10,12-15,19,21H2,1H3,(H,41,45)/t29-/m0/s1.
What are the key properties of N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[3-(morpholine-4-carbonyl)phenyl]-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[(1S)-2-(3-fluoro-5-methylphenyl)-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 649.69 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3-fluoro-5-methylphenyl)-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 90162543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).