2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

C29H28F5N5O3 — CID 146583403

IUPAC2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3nc(C)c(C)cc3C)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C29H28F5N5O3/c1-5-23(29(32,33)34)37-17-11-20(30)24(21(31)12-17)27(40)38-22(28(41)42)13-18-6-7-19(26-35-8-9-39(18)26)25-15(3)10-14(2)16(4)36-25/h6-12,22-23,37H,5,13H2,1-4H3,(H,38,40)(H,41,42)
InChIKeyPWXZHJPTXAGTCN-UHFFFAOYSA-N
MW589.57 g/mol
LogP5.78
Rot. Bonds9

About 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid

2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583403) has the molecular formula C29H28F5N5O3 and a molecular weight of 589.57 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583403
Molecular FormulaC29H28F5N5O3
Molecular Weight589.57 g/mol
Exact Mass589.21
IUPAC Name2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3nc(C)c(C)cc3C)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C29H28F5N5O3/c1-5-23(29(32,33)34)37-17-11-20(30)24(21(31)12-17)27(40)38-22(28(41)42)13-18-6-7-19(26-35-8-9-39(18)26)25-15(3)10-14(2)16(4)36-25/h6-12,22-23,37H,5,13H2,1-4H3,(H,38,40)(H,41,42)
InChIKeyPWXZHJPTXAGTCN-UHFFFAOYSA-N
XLogP5.78
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.57
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583403) is 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is CCC(Nc1cc(F)c(C(=O)NC(Cc2ccc(-c3nc(C)c(C)cc3C)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is PWXZHJPTXAGTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F5N5O3/c1-5-23(29(32,33)34)37-17-11-20(30)24(21(31)12-17)27(40)38-22(28(41)42)13-18-6-7-19(26-35-8-9-39(18)26)25-15(3)10-14(2)16(4)36-25/h6-12,22-23,37H,5,13H2,1-4H3,(H,38,40)(H,41,42).
What are the key properties of 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid?
2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 589.57 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(1,1,1-trifluorobutan-2-ylamino)benzoyl]amino]-3-[8-(3,5,6-trimethyl-2-pyridinyl)imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).