5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

C34H30F3N7O3 — CID 71186842

IUPAC5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)ccc1F
InChIInChI=1S/C34H30F3N7O3/c35-22-13-20(14-23(36)17-22)15-28(32-24(6-3-10-41-32)21-8-9-27(37)26(16-21)33(38)46)42-31(45)18-44-29-7-2-1-5-25(29)34(43-44)47-19-30-39-11-4-12-40-30/h3-4,6,8-14,16-17,28H,1-2,5,7,15,18-19H2,(H2,38,46)(H,42,45)/t28-/m0/s1
InChIKeyWHKYGRXZQPLVRH-NDEPHWFRSA-N
MW641.65 g/mol
LogP4.81
Rot. Bonds11

About 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 71186842) has the molecular formula C34H30F3N7O3 and a molecular weight of 641.65 g/mol. Its IUPAC name is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
PubChem CID71186842
Molecular FormulaC34H30F3N7O3
Molecular Weight641.65 g/mol
Exact Mass641.24
IUPAC Name5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)ccc1F
InChIInChI=1S/C34H30F3N7O3/c35-22-13-20(14-23(36)17-22)15-28(32-24(6-3-10-41-32)21-8-9-27(37)26(16-21)33(38)46)42-31(45)18-44-29-7-2-1-5-25(29)34(43-44)47-19-30-39-11-4-12-40-30/h3-4,6,8-14,16-17,28H,1-2,5,7,15,18-19H2,(H2,38,46)(H,42,45)/t28-/m0/s1
InChIKeyWHKYGRXZQPLVRH-NDEPHWFRSA-N
XLogP4.81
TPSA137.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.65
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide with MolForge

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Related Compounds

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CID 156273548

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide (CID 71186842) is 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)ccc1F.
What is the InChIKey of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is WHKYGRXZQPLVRH-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H30F3N7O3/c35-22-13-20(14-23(36)17-22)15-28(32-24(6-3-10-41-32)21-8-9-27(37)26(16-21)33(38)46)42-31(45)18-44-29-7-2-1-5-25(29)34(43-44)47-19-30-39-11-4-12-40-30/h3-4,6,8-14,16-17,28H,1-2,5,7,15,18-19H2,(H2,38,46)(H,42,45)/t28-/m0/s1.
What are the key properties of 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide?
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 641.65 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 71186842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).