N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

C33H33BrF4N8O4 — CID 138553052

IUPACN-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N(Cc1cc(N2CC(CN(Cc3ccc(O)cc3F)C(O)c3cc(Br)n[nH]3)C2)cc2[nH]ccc12)CC1COC1
InChIInChI=1S/C33H33BrF4N8O4/c34-30-9-28(41-43-30)32(49)45(14-20-1-2-23(47)7-25(20)35)12-18-10-44(11-18)22-5-21(24-3-4-39-26(24)6-22)15-46(13-19-16-50-17-19)31(48)27-8-29(42-40-27)33(36,37)38/h1-9,18-19,32,39,47,49H,10-17H2,(H,40,42)(H,41,43)
InChIKeyFHUQBWKSGJHZQQ-UHFFFAOYSA-N
MW761.57 g/mol
LogP5.16
Rot. Bonds12

About N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide

N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (PubChem CID 138553052) has the molecular formula C33H33BrF4N8O4 and a molecular weight of 761.57 g/mol. Its IUPAC name is N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
PubChem CID138553052
Molecular FormulaC33H33BrF4N8O4
Molecular Weight761.57 g/mol
Exact Mass760.17
IUPAC NameN-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(c1cc(C(F)(F)F)[nH]n1)N(Cc1cc(N2CC(CN(Cc3ccc(O)cc3F)C(O)c3cc(Br)n[nH]3)C2)cc2[nH]ccc12)CC1COC1
InChIInChI=1S/C33H33BrF4N8O4/c34-30-9-28(41-43-30)32(49)45(14-20-1-2-23(47)7-25(20)35)12-18-10-44(11-18)22-5-21(24-3-4-39-26(24)6-22)15-46(13-19-16-50-17-19)31(48)27-8-29(42-40-27)33(36,37)38/h1-9,18-19,32,39,47,49H,10-17H2,(H,40,42)(H,41,43)
InChIKeyFHUQBWKSGJHZQQ-UHFFFAOYSA-N
XLogP5.16
TPSA149.63 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.57
LogP ≤ 55.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide (CID 138553052) is N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is O=C(c1cc(C(F)(F)F)[nH]n1)N(Cc1cc(N2CC(CN(Cc3ccc(O)cc3F)C(O)c3cc(Br)n[nH]3)C2)cc2[nH]ccc12)CC1COC1.
What is the InChIKey of N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is FHUQBWKSGJHZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrF4N8O4/c34-30-9-28(41-43-30)32(49)45(14-20-1-2-23(47)7-25(20)35)12-18-10-44(11-18)22-5-21(24-3-4-39-26(24)6-22)15-46(13-19-16-50-17-19)31(48)27-8-29(42-40-27)33(36,37)38/h1-9,18-19,32,39,47,49H,10-17H2,(H,40,42)(H,41,43).
What are the key properties of N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide?
N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 761.57 g/mol, XLogP of 5.16, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-[[[(3-bromo-1H-pyrazol-5-yl)-hydroxymethyl]-[(2-fluoro-4-hydroxyphenyl)methyl]amino]methyl]azetidin-1-yl]-1H-indol-4-yl]methyl]-N-(oxetan-3-ylmethyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 138553052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).