N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

C27H27BrF8N6O3 — CID 90281318

IUPACN-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCOCCOCCNc1ncc(Br)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1
InChIInChI=1S/C27H27BrF8N6O3/c1-44-6-7-45-5-4-37-25-38-12-17(28)21(40-25)18(10-14-8-15(29)11-16(30)9-14)39-19(43)13-42-23-20(22(41-42)24(31)32)26(33,34)2-3-27(23,35)36/h8-9,11-12,18,24H,2-7,10,13H2,1H3,(H,39,43)(H,37,38,40)/t18-/m0/s1
InChIKeyNKNRXAZUNCQKGP-SFHVURJKSA-N
MW715.44 g/mol
LogP5.80
Rot. Bonds14

About N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide

N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 90281318) has the molecular formula C27H27BrF8N6O3 and a molecular weight of 715.44 g/mol. Its IUPAC name is N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
PubChem CID90281318
Molecular FormulaC27H27BrF8N6O3
Molecular Weight715.44 g/mol
Exact Mass714.12
IUPAC NameN-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCOCCOCCNc1ncc(Br)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1
InChIInChI=1S/C27H27BrF8N6O3/c1-44-6-7-45-5-4-37-25-38-12-17(28)21(40-25)18(10-14-8-15(29)11-16(30)9-14)39-19(43)13-42-23-20(22(41-42)24(31)32)26(33,34)2-3-27(23,35)36/h8-9,11-12,18,24H,2-7,10,13H2,1H3,(H,39,43)(H,37,38,40)/t18-/m0/s1
InChIKeyNKNRXAZUNCQKGP-SFHVURJKSA-N
XLogP5.80
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.44
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 90281318) is N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is COCCOCCNc1ncc(Br)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)n1.
What is the InChIKey of N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The InChIKey is NKNRXAZUNCQKGP-SFHVURJKSA-N. The full InChI is InChI=1S/C27H27BrF8N6O3/c1-44-6-7-45-5-4-37-25-38-12-17(28)21(40-25)18(10-14-8-15(29)11-16(30)9-14)39-19(43)13-42-23-20(22(41-42)24(31)32)26(33,34)2-3-27(23,35)36/h8-9,11-12,18,24H,2-7,10,13H2,1H3,(H,39,43)(H,37,38,40)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 715.44 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-bromo-2-[2-(2-methoxyethoxy)ethylamino]pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 90281318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).