N-[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 140655604

IUPACN-[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(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)
InChIKeyCWMKYKSPQROXLL-UHFFFAOYSA-N
MW704.42 g/mol
LogP7.40
Rot. Bonds9

About N-[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-[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 140655604) has the molecular formula C29H22BrF8N5O2 and a molecular weight of 704.42 g/mol. Its IUPAC name is N-[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-[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 CID140655604
Molecular FormulaC29H22BrF8N5O2
Molecular Weight704.42 g/mol
Exact Mass703.08
IUPAC NameN-[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(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)
InChIKeyCWMKYKSPQROXLL-UHFFFAOYSA-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-[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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Related Compounds

N-cyclopentyl-2-[8-fluoro-3-(4-methoxyphenyl)-1H-pyrazolo[4,3-c]quinolin-1-yl]acetamide
CID 16027259
(E)-N-[2-(6-methoxy-1,5-naphthyridin-4-yl)-4,5,6,7-tetrahydroindazol-5-yl]-3-phenylprop-2-enamide
CID 11948578
2-[8-fluoro-3-(4-methoxyphenyl)-1H-pyrazolo[4,3-c]quinolin-1-yl]-N-(2-fluorophenyl)acetamide
CID 16027227
N-benzyl-2-[8-fluoro-3-(4-methoxyphenyl)-1H-pyrazolo[4,3-c]quinolin-1-yl]acetamide
CID 16027325
2-[8-fluoro-3-(4-methoxyphenyl)pyrazolo[4,3-c]quinolin-1-yl]-N-propylacetamide
CID 16027349
5-bromo-N-[[3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]phenyl]methyl]-2-methyl-pyrazolo[1,5-a]pyridine-3-carboxamide;hydrochloride
CID 163202156
N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 177049980
5-fluoro-2-methoxy-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyridine-4-carboxamide
CID 177050001
N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177050011
N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-3-(trifluoromethyl)benzamide
CID 177050253
N-[(4S)-2-[2-(difluoromethoxy)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 177050857
N-[(4S)-2-(2-methoxy-4-pyridinyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 177051382

Frequently Asked Questions

What is the IUPAC name of N-[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-[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 140655604) is N-[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-[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-[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(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-[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-UHFFFAOYSA-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).
What are the key properties of N-[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-[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-[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 140655604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).