(3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide

C25H22BrF3N4O2 — CID 140836308

IUPAC(3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
SMILESC[C@H](c1ccc(Br)cc1)C(Cc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C25H22BrF3N4O2/c1-15(17-6-8-18(26)9-7-17)20(23(30)34)13-22-32-21-3-2-12-31-24(21)33(22)14-16-4-10-19(11-5-16)35-25(27,28)29/h2-12,15,20H,13-14H2,1H3,(H2,30,34)/t15-,20?/m1/s1
InChIKeyYLNMDGDRECBSHP-IWPPFLRJSA-N
MW547.38 g/mol
LogP5.59
Rot. Bonds8

About (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide

(3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide (PubChem CID 140836308) has the molecular formula C25H22BrF3N4O2 and a molecular weight of 547.38 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
PubChem CID140836308
Molecular FormulaC25H22BrF3N4O2
Molecular Weight547.38 g/mol
Exact Mass546.09
IUPAC Name(3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide
SMILESC[C@H](c1ccc(Br)cc1)C(Cc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)C(N)=O
InChIInChI=1S/C25H22BrF3N4O2/c1-15(17-6-8-18(26)9-7-17)20(23(30)34)13-22-32-21-3-2-12-31-24(21)33(22)14-16-4-10-19(11-5-16)35-25(27,28)29/h2-12,15,20H,13-14H2,1H3,(H2,30,34)/t15-,20?/m1/s1
InChIKeyYLNMDGDRECBSHP-IWPPFLRJSA-N
XLogP5.59
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.38
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Cambritaxestat
CID 122199235
2-(4-Bromo-phenyl)-1-(4-methoxy-benzyl)-1H-imidazo[1,2-a]pyridin-4-ylium
CID 12005561
3-{3-Benzyl-3H-imidazo[4,5-B]pyridin-2-YL}-N-[(4-methoxyphenyl)methyl]propanamide
CID 16009052
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445575
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
CID 122445590
3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 122445670
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-2-(4-methoxyphenyl)acetamide
CID 983630
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-2-(4-methoxyphenyl)acetamide
CID 983683
2,6-difluoro-N-[2-(4-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]benzamide
CID 3588218
N-(4-Ethylphenyl)-3-{3-[(4-methoxyphenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}propanamide
CID 9550265
N-butyl-3-[3-[(4-methoxyphenyl)methyl]-2-imidazo[4,5-b]pyridinyl]propanamide
CID 9550384
3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]-N-(4-methylphenyl)propanamide
CID 9551242

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?
The IUPAC name of (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide (CID 140836308) is (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?
The canonical SMILES for (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide is C[C@H](c1ccc(Br)cc1)C(Cc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)C(N)=O.
What is the InChIKey of (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?
The InChIKey is YLNMDGDRECBSHP-IWPPFLRJSA-N. The full InChI is InChI=1S/C25H22BrF3N4O2/c1-15(17-6-8-18(26)9-7-17)20(23(30)34)13-22-32-21-3-2-12-31-24(21)33(22)14-16-4-10-19(11-5-16)35-25(27,28)29/h2-12,15,20H,13-14H2,1H3,(H2,30,34)/t15-,20?/m1/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide?
(3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide has a molecular weight of 547.38 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-2-[[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]methyl]butanamide is sourced from PubChem (CID 140836308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).