(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid

C31H25FN4O4S — CID 18441878

IUPAC(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
SMILESO=C(N[C@@H]1CCc2ccccc21)c1cnc(-c2c(C(=O)O)c(Cc3ccc(F)cc3)nc3c2C(=O)N2CCC[C@@H]32)s1
InChIInChI=1S/C31H25FN4O4S/c32-18-10-7-16(8-11-18)14-21-24(31(39)40)25(26-27(34-21)22-6-3-13-36(22)30(26)38)29-33-15-23(41-29)28(37)35-20-12-9-17-4-1-2-5-19(17)20/h1-2,4-5,7-8,10-11,15,20,22H,3,6,9,12-14H2,(H,35,37)(H,39,40)/t20-,22+/m1/s1
InChIKeyRAZXNTBXPUVJHE-IRLDBZIGSA-N
MW568.63 g/mol
LogP5.34
Rot. Bonds6

About (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid

(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid (PubChem CID 18441878) has the molecular formula C31H25FN4O4S and a molecular weight of 568.63 g/mol. Its IUPAC name is (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid.

Molecular Properties

Compound Name(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
PubChem CID18441878
Molecular FormulaC31H25FN4O4S
Molecular Weight568.63 g/mol
Exact Mass568.16
IUPAC Name(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid
SMILESO=C(N[C@@H]1CCc2ccccc21)c1cnc(-c2c(C(=O)O)c(Cc3ccc(F)cc3)nc3c2C(=O)N2CCC[C@@H]32)s1
InChIInChI=1S/C31H25FN4O4S/c32-18-10-7-16(8-11-18)14-21-24(31(39)40)25(26-27(34-21)22-6-3-13-36(22)30(26)38)29-33-15-23(41-29)28(37)35-20-12-9-17-4-1-2-5-19(17)20/h1-2,4-5,7-8,10-11,15,20,22H,3,6,9,12-14H2,(H,35,37)(H,39,40)/t20-,22+/m1/s1
InChIKeyRAZXNTBXPUVJHE-IRLDBZIGSA-N
XLogP5.34
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid?
The IUPAC name of (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid (CID 18441878) is (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid.
What is the SMILES notation for (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid?
The canonical SMILES for (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid is O=C(N[C@@H]1CCc2ccccc21)c1cnc(-c2c(C(=O)O)c(Cc3ccc(F)cc3)nc3c2C(=O)N2CCC[C@@H]32)s1.
What is the InChIKey of (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid?
The InChIKey is RAZXNTBXPUVJHE-IRLDBZIGSA-N. The full InChI is InChI=1S/C31H25FN4O4S/c32-18-10-7-16(8-11-18)14-21-24(31(39)40)25(26-27(34-21)22-6-3-13-36(22)30(26)38)29-33-15-23(41-29)28(37)35-20-12-9-17-4-1-2-5-19(17)20/h1-2,4-5,7-8,10-11,15,20,22H,3,6,9,12-14H2,(H,35,37)(H,39,40)/t20-,22+/m1/s1.
What are the key properties of (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid?
(9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid has a molecular weight of 568.63 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]-1,3-thiazol-2-yl]-2-[(4-fluorophenyl)methyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylic acid is sourced from PubChem (CID 18441878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).