(2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C25H28F2N4O4 — CID 166769697

IUPAC(2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3c(F)cc(NC4CCOCC4)cc3F)nc2c1
InChIInChI=1S/C25H28F2N4O4/c1-15-2-5-31-21(13-18-14-30(25(32)33)6-9-35-18)24(29-22(31)10-15)23-19(26)11-17(12-20(23)27)28-16-3-7-34-8-4-16/h2,5,10-12,16,18,28H,3-4,6-9,13-14H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyNQZNJONJFBQMSK-SFHVURJKSA-N
MW486.52 g/mol
LogP4.10
Rot. Bonds5

About (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166769697) has the molecular formula C25H28F2N4O4 and a molecular weight of 486.52 g/mol. Its IUPAC name is (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166769697
Molecular FormulaC25H28F2N4O4
Molecular Weight486.52 g/mol
Exact Mass486.21
IUPAC Name(2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3c(F)cc(NC4CCOCC4)cc3F)nc2c1
InChIInChI=1S/C25H28F2N4O4/c1-15-2-5-31-21(13-18-14-30(25(32)33)6-9-35-18)24(29-22(31)10-15)23-19(26)11-17(12-20(23)27)28-16-3-7-34-8-4-16/h2,5,10-12,16,18,28H,3-4,6-9,13-14H2,1H3,(H,32,33)/t18-/m0/s1
InChIKeyNQZNJONJFBQMSK-SFHVURJKSA-N
XLogP4.10
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 166769697) is (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is Cc1ccn2c(C[C@H]3CN(C(=O)O)CCO3)c(-c3c(F)cc(NC4CCOCC4)cc3F)nc2c1.
What is the InChIKey of (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is NQZNJONJFBQMSK-SFHVURJKSA-N. The full InChI is InChI=1S/C25H28F2N4O4/c1-15-2-5-31-21(13-18-14-30(25(32)33)6-9-35-18)24(29-22(31)10-15)23-19(26)11-17(12-20(23)27)28-16-3-7-34-8-4-16/h2,5,10-12,16,18,28H,3-4,6-9,13-14H2,1H3,(H,32,33)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 486.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2,6-difluoro-4-(oxan-4-ylamino)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166769697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).