2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

C33H29F4N5O3 — CID 145371355

IUPAC2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCOc1ncc(NC(=O)Cc2ccc(-c3cnc4[nH]c(-c5ccc(CC6CCOCC6)nc5)cc4c3)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C33H29F4N5O3/c1-44-32-27(33(35,36)37)15-25(18-40-32)41-30(43)12-20-2-5-26(28(34)11-20)23-13-22-14-29(42-31(22)39-17-23)21-3-4-24(38-16-21)10-19-6-8-45-9-7-19/h2-5,11,13-19H,6-10,12H2,1H3,(H,39,42)(H,41,43)
InChIKeyLKGNHRIMMJCVMU-UHFFFAOYSA-N
MW619.62 g/mol
LogP7.00
Rot. Bonds8

About 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 145371355) has the molecular formula C33H29F4N5O3 and a molecular weight of 619.62 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID145371355
Molecular FormulaC33H29F4N5O3
Molecular Weight619.62 g/mol
Exact Mass619.22
IUPAC Name2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCOc1ncc(NC(=O)Cc2ccc(-c3cnc4[nH]c(-c5ccc(CC6CCOCC6)nc5)cc4c3)c(F)c2)cc1C(F)(F)F
InChIInChI=1S/C33H29F4N5O3/c1-44-32-27(33(35,36)37)15-25(18-40-32)41-30(43)12-20-2-5-26(28(34)11-20)23-13-22-14-29(42-31(22)39-17-23)21-3-4-24(38-16-21)10-19-6-8-45-9-7-19/h2-5,11,13-19H,6-10,12H2,1H3,(H,39,42)(H,41,43)
InChIKeyLKGNHRIMMJCVMU-UHFFFAOYSA-N
XLogP7.00
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide with MolForge

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Related Compounds

(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 155528377
1-(3-fluoro-4-(2-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081469
1-(3-fluoro-4-(3-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 21081477
6-methoxy-3-(4-piperidin-1-ylmethyl-phenyl)-9H-dipyrido[2,3-b;4',3'-d]pyrrole
CID 58266545
2-[4-[1-[5-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110425
2-[4-[[5-[5-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572050
2-[4-[[5-[5-[6-(trifluoromethyl)-1H-imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572051
2-[4-[[5-[5-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]-2-pyridinyl]oxy]cyclohexyl]acetic acid
CID 71572385
(6-(1-((6-Methoxypyridin-3-yl)methyl)piperidin-4-yl)-1H-benzo[d]imidazol-2-yl)(4-(4-(trifluoromethyl)benzyl)piperazin-1-yl)methanone
CID 86292820
(1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127031432
2-[2-fluoro-4-[2-(2-methylpropoxy)-3-pyridinyl]phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 90314063
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]acetamide
CID 90412186

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 145371355) is 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is COc1ncc(NC(=O)Cc2ccc(-c3cnc4[nH]c(-c5ccc(CC6CCOCC6)nc5)cc4c3)c(F)c2)cc1C(F)(F)F.
What is the InChIKey of 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is LKGNHRIMMJCVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N5O3/c1-44-32-27(33(35,36)37)15-25(18-40-32)41-30(43)12-20-2-5-26(28(34)11-20)23-13-22-14-29(42-31(22)39-17-23)21-3-4-24(38-16-21)10-19-6-8-45-9-7-19/h2-5,11,13-19H,6-10,12H2,1H3,(H,39,42)(H,41,43).
What are the key properties of 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 619.62 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[2-[6-(oxan-4-ylmethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 145371355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).