N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide

C22H26F3N7O4 — CID 171557036

IUPACN-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESC[C@@H]1[C@H](OC(C)(C)O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNC(=O)c1cnc2nc[nH]c2c1
InChIInChI=1S/C22H26F3N7O4/c1-11-15(6-28-20(33)12-4-13-19(27-5-12)30-10-29-13)35-9-14(18(11)36-21(2,3)34)31-17-8-26-7-16(32-17)22(23,24)25/h4-5,7-8,10-11,14-15,18,34H,6,9H2,1-3H3,(H,28,33)(H,31,32)(H,27,29,30)/t11-,14-,15+,18-/m0/s1
InChIKeyKKMWUWFAIXIUMD-MKXCTONWSA-N
MW509.49 g/mol
LogP2.13
Rot. Bonds7

About N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide

N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 171557036) has the molecular formula C22H26F3N7O4 and a molecular weight of 509.49 g/mol. Its IUPAC name is N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID171557036
Molecular FormulaC22H26F3N7O4
Molecular Weight509.49 g/mol
Exact Mass509.20
IUPAC NameN-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide
SMILESC[C@@H]1[C@H](OC(C)(C)O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNC(=O)c1cnc2nc[nH]c2c1
InChIInChI=1S/C22H26F3N7O4/c1-11-15(6-28-20(33)12-4-13-19(27-5-12)30-10-29-13)35-9-14(18(11)36-21(2,3)34)31-17-8-26-7-16(32-17)22(23,24)25/h4-5,7-8,10-11,14-15,18,34H,6,9H2,1-3H3,(H,28,33)(H,31,32)(H,27,29,30)/t11-,14-,15+,18-/m0/s1
InChIKeyKKMWUWFAIXIUMD-MKXCTONWSA-N
XLogP2.13
TPSA147.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide with MolForge

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Related Compounds

N-[[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]methyl]-2-propan-2-ylimidazo[1,2-a]pyridine-8-carboxamide
CID 145965246
1-[7-(3-Trifluoromethyl-phenylamino)-3-methyl-1H-pyrrolo[2,3-c]pyridin-4-yl]-1-morpholin-4-yl-methanone
CID 45487753
N-methyl-6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxamide
CID 145975529
N-cyclopropyl-6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]pyridine-3-carboxamide
CID 145977461
4-[[6-(2,4-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide
CID 155516843
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[[6-[4-fluoro-3-(trifluoromethyl)anilino]-3H-imidazo[4,5-c]pyridin-2-yl]amino]-4-pyridinyl]methanone
CID 155519472
[2-[[6-(3,4-difluoroanilino)-3H-imidazo[4,5-c]pyridin-2-yl]amino]-4-pyridinyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 155519654
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[2-[[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-imidazo[4,5-c]pyridin-2-yl]amino]-4-pyridinyl]methanone
CID 155543829
N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)-6-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyridine-3-carboxamide
CID 90155249
6-(6-cyanoimidazo[4,5-b]pyridin-3-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(oxan-4-ylamino)pyridine-3-carboxamide
CID 118206755
US10081629, Example 46
CID 126558147
morpholin-4-yl-[6-[[2-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridin-6-yl]amino]-3-pyridinyl]methanone
CID 145969814

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide (CID 171557036) is N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide is C[C@@H]1[C@H](OC(C)(C)O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1CNC(=O)c1cnc2nc[nH]c2c1.
What is the InChIKey of N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is KKMWUWFAIXIUMD-MKXCTONWSA-N. The full InChI is InChI=1S/C22H26F3N7O4/c1-11-15(6-28-20(33)12-4-13-19(27-5-12)30-10-29-13)35-9-14(18(11)36-21(2,3)34)31-17-8-26-7-16(32-17)22(23,24)25/h4-5,7-8,10-11,14-15,18,34H,6,9H2,1-3H3,(H,28,33)(H,31,32)(H,27,29,30)/t11-,14-,15+,18-/m0/s1.
What are the key properties of N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide?
N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 509.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S,4S,5S)-4-(2-hydroxypropan-2-yloxy)-3-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-1H-imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 171557036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).