2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid

C28H24ClFN4O3S — CID 126627502

IUPAC2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid
SMILESCc1cn2nc(C3NC=C(Cc4ccc(F)cc4)S3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1CC(=O)O
InChIInChI=1S/C28H24ClFN4O3S/c1-15-14-34-22(12-21(33-34)28-32-13-18(38-28)10-16-2-4-17(30)5-3-16)25(20(15)11-24(35)36)19-6-7-23-27(26(19)29)31-8-9-37-23/h2-7,12-14,28,31-32H,8-11H2,1H3,(H,35,36)
InChIKeyNESNSWSCTYMUIB-UHFFFAOYSA-N
MW551.04 g/mol
LogP5.95
Rot. Bonds6

About 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid

2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid (PubChem CID 126627502) has the molecular formula C28H24ClFN4O3S and a molecular weight of 551.04 g/mol. Its IUPAC name is 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid
PubChem CID126627502
Molecular FormulaC28H24ClFN4O3S
Molecular Weight551.04 g/mol
Exact Mass550.12
IUPAC Name2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid
SMILESCc1cn2nc(C3NC=C(Cc4ccc(F)cc4)S3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1CC(=O)O
InChIInChI=1S/C28H24ClFN4O3S/c1-15-14-34-22(12-21(33-34)28-32-13-18(38-28)10-16-2-4-17(30)5-3-16)25(20(15)11-24(35)36)19-6-7-23-27(26(19)29)31-8-9-37-23/h2-7,12-14,28,31-32H,8-11H2,1H3,(H,35,36)
InChIKeyNESNSWSCTYMUIB-UHFFFAOYSA-N
XLogP5.95
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The IUPAC name of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid (CID 126627502) is 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid is Cc1cn2nc(C3NC=C(Cc4ccc(F)cc4)S3)cc2c(-c2ccc3c(c2Cl)NCCO3)c1CC(=O)O.
What is the InChIKey of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid?
The InChIKey is NESNSWSCTYMUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN4O3S/c1-15-14-34-22(12-21(33-34)28-32-13-18(38-28)10-16-2-4-17(30)5-3-16)25(20(15)11-24(35)36)19-6-7-23-27(26(19)29)31-8-9-37-23/h2-7,12-14,28,31-32H,8-11H2,1H3,(H,35,36).
What are the key properties of 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid?
2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid has a molecular weight of 551.04 g/mol, XLogP of 5.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[5-[(4-fluorophenyl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]-6-methylpyrazolo[1,5-a]pyridin-5-yl]acetic acid is sourced from PubChem (CID 126627502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).