[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C25H28F3N5O2 — CID 175994345

IUPAC[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESN[C@H]1CCC[C@H](c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)35-19-6-4-16(5-7-19)24(34)33-12-9-15(10-13-33)20-8-11-30-23-21(20)31-22(32-23)17-2-1-3-18(29)14-17/h4-8,11,15,17-18H,1-3,9-10,12-14,29H2,(H,30,31,32)/t17-,18-/m0/s1
InChIKeyAKANUTGUSWQRNY-ROUUACIJSA-N
MW487.53 g/mol
LogP4.86
Rot. Bonds4

About [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 175994345) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID175994345
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Name[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESN[C@H]1CCC[C@H](c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1
InChIInChI=1S/C25H28F3N5O2/c26-25(27,28)35-19-6-4-16(5-7-19)24(34)33-12-9-15(10-13-33)20-8-11-30-23-21(20)31-22(32-23)17-2-1-3-18(29)14-17/h4-8,11,15,17-18H,1-3,9-10,12-14,29H2,(H,30,31,32)/t17-,18-/m0/s1
InChIKeyAKANUTGUSWQRNY-ROUUACIJSA-N
XLogP4.86
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-piperidin-4-yl-1H-imidazo[4,5-b]pyridin-7-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734259
[4-[2-[(2S)-oxolan-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173816
[4-[2-[(2S)-azetidin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173885
tert-butyl 3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azetidine-1-carboxylate
CID 170734136
tert-butyl (3R)-3-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]azepane-1-carboxylate
CID 175994299
[4-[2-[(2R)-piperazin-2-yl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174174011
[4-[2-(4-pyridin-4-ylpyrrolidin-3-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 176889384
[4-[2-(2-methoxypropan-2-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 170734420
[4-[2-(4-amino-3-pyridinyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 174173824
[4-[2-(4-aminooxan-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 174174133
1-[4-[7-[1-[2-amino-4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 170734563
ethane;[4-[2-(3-methoxycyclohexyl)-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(pentafluoro-λ6-sulfanyl)phenyl]methanone
CID 170734284

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 175994345) is [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is N[C@H]1CCC[C@H](c2nc3nccc(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)c3[nH]2)C1.
What is the InChIKey of [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is AKANUTGUSWQRNY-ROUUACIJSA-N. The full InChI is InChI=1S/C25H28F3N5O2/c26-25(27,28)35-19-6-4-16(5-7-19)24(34)33-12-9-15(10-13-33)20-8-11-30-23-21(20)31-22(32-23)17-2-1-3-18(29)14-17/h4-8,11,15,17-18H,1-3,9-10,12-14,29H2,(H,30,31,32)/t17-,18-/m0/s1.
What are the key properties of [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 487.53 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(1S,3S)-3-aminocyclohexyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 175994345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).