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

C29H22BrF8N5O2 — CID 90385864

IUPACN-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCOc1cc(-c2ccc(Br)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1
InChIInChI=1S/C29H22BrF8N5O2/c1-45-22-11-15(4-7-39-22)19-3-2-18(30)24(41-19)20(10-14-8-16(31)12-17(32)9-14)40-21(44)13-43-26-23(25(42-43)27(33)34)28(35,36)5-6-29(26,37)38/h2-4,7-9,11-12,20,27H,5-6,10,13H2,1H3,(H,40,44)/t20-/m0/s1
InChIKeyCWMKYKSPQROXLL-FQEVSTJZSA-N
MW704.42 g/mol
LogP7.40
Rot. Bonds9

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

N-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (PubChem CID 90385864) has the molecular formula C29H22BrF8N5O2 and a molecular weight of 704.42 g/mol. Its IUPAC name is N-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-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-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
PubChem CID90385864
Molecular FormulaC29H22BrF8N5O2
Molecular Weight704.42 g/mol
Exact Mass703.08
IUPAC NameN-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide
SMILESCOc1cc(-c2ccc(Br)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1
InChIInChI=1S/C29H22BrF8N5O2/c1-45-22-11-15(4-7-39-22)19-3-2-18(30)24(41-19)20(10-14-8-16(31)12-17(32)9-14)40-21(44)13-43-26-23(25(42-43)27(33)34)28(35,36)5-6-29(26,37)38/h2-4,7-9,11-12,20,27H,5-6,10,13H2,1H3,(H,40,44)/t20-/m0/s1
InChIKeyCWMKYKSPQROXLL-FQEVSTJZSA-N
XLogP7.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.42
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-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-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-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-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide (CID 90385864) is N-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-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-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-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-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is COc1cc(-c2ccc(Br)c([C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)n2)ccn1.
What is the InChIKey of N-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
The InChIKey is CWMKYKSPQROXLL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H22BrF8N5O2/c1-45-22-11-15(4-7-39-22)19-3-2-18(30)24(41-19)20(10-14-8-16(31)12-17(32)9-14)40-21(44)13-43-26-23(25(42-43)27(33)34)28(35,36)5-6-29(26,37)38/h2-4,7-9,11-12,20,27H,5-6,10,13H2,1H3,(H,40,44)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide?
N-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide has a molecular weight of 704.42 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-bromo-6-(2-methoxy-4-pyridinyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetamide is sourced from PubChem (CID 90385864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).