[(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid

C25H32F3N5O3 — CID 135284414

IUPAC[(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
SMILESC[C@H](COc1ccc(-c2ccnc3nc(N)[nH]c23)cc1C(F)(F)F)CC(C)(C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H32F3N5O3/c1-14(12-24(5,6)33(22(34)35)23(2,3)4)13-36-18-8-7-15(11-17(18)25(26,27)28)16-9-10-30-20-19(16)31-21(29)32-20/h7-11,14H,12-13H2,1-6H3,(H,34,35)(H3,29,30,31,32)/t14-/m0/s1
InChIKeyRPGZABMWHAFVET-AWEZNQCLSA-N
MW507.56 g/mol
LogP6.19
Rot. Bonds7

About [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid

[(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid (PubChem CID 135284414) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
PubChem CID135284414
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name[(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
SMILESC[C@H](COc1ccc(-c2ccnc3nc(N)[nH]c23)cc1C(F)(F)F)CC(C)(C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C25H32F3N5O3/c1-14(12-24(5,6)33(22(34)35)23(2,3)4)13-36-18-8-7-15(11-17(18)25(26,27)28)16-9-10-30-20-19(16)31-21(29)32-20/h7-11,14H,12-13H2,1-6H3,(H,34,35)(H3,29,30,31,32)/t14-/m0/s1
InChIKeyRPGZABMWHAFVET-AWEZNQCLSA-N
XLogP6.19
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(2,4-dimethylpentoxy)benzonitrile
CID 145286192
[1-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284555
5-[4-(7-fluoroquinolin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 118420541
[1-[4-(6-acetamidopyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid
CID 137350682
(4S)-5-[4-(5-chloro-2-fluoro-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-amine
CID 135282218
[(2S)-2,4-dimethyl-1-[4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 175073100
[(4S)-2,4-dimethyl-5-[4-pyrazolo[1,5-a]pyrimidin-3-yl-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284567
methyl N-[4-[4-(2,4-dimethylpentoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamate
CID 146207931
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
4-[4-[(2S)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-3-fluoropyridine
CID 150539730
4,4-dimethyl-1-[4-quinolin-4-yl-2-(trifluoromethyl)phenoxy]pentan-2-amine
CID 142797261
tert-butyl-[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459529

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid (CID 135284414) is [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid is C[C@H](COc1ccc(-c2ccnc3nc(N)[nH]c23)cc1C(F)(F)F)CC(C)(C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
The InChIKey is RPGZABMWHAFVET-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-14(12-24(5,6)33(22(34)35)23(2,3)4)13-36-18-8-7-15(11-17(18)25(26,27)28)16-9-10-30-20-19(16)31-21(29)32-20/h7-11,14H,12-13H2,1-6H3,(H,34,35)(H3,29,30,31,32)/t14-/m0/s1.
What are the key properties of [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid?
[(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid has a molecular weight of 507.56 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 135284414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).