2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate

C26H21ClFN9O3 — CID 140675189

About 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate

2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 140675189) has the molecular formula C26H21ClFN9O3 and a molecular weight of 561.97 g/mol. Its IUPAC name is 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate
• PubChem CID: 140675189
• Molecular Formula: C26H21ClFN9O3
• Molecular Weight: 561.97 g/mol
• Exact Mass: 561.14
• IUPAC Name: 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate
• SMILES: O=C(Nc1ccc(-c2n[nH]c([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)n2)cc1)OCCF
• InChI: InChI=1S/C26H21ClFN9O3/c27-17-3-7-21(36-14-29-34-35-36)20(13-17)16-11-19-6-8-22(37(19)23(38)12-16)25-31-24(32-33-25)15-1-4-18(5-2-15)30-26(39)40-10-9-28/h1-5,7,11-14,22H,6,8-10H2,(H,30,39)(H,31,32,33)/t22-/m0/s1
• InChIKey: OVLSUWSICHGADW-QFIPXVFZSA-N
• XLogP: 3.98
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.97
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate?

The IUPAC name of 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate (CID 140675189) is 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate.

What is the SMILES notation for 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate?

The canonical SMILES for 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate is O=C(Nc1ccc(-c2n[nH]c([C@@H]3CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)n2)cc1)OCCF.

What is the InChIKey of 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate?

The InChIKey is OVLSUWSICHGADW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21ClFN9O3/c27-17-3-7-21(36-14-29-34-35-36)20(13-17)16-11-19-6-8-22(37(19)23(38)12-16)25-31-24(32-33-25)15-1-4-18(5-2-15)30-26(39)40-10-9-28/h1-5,7,11-14,22H,6,8-10H2,(H,30,39)(H,31,32,33)/t22-/m0/s1.

What are the key properties of 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate?

2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 561.97 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl N-[4-[5-[(3S)-7-[5-chloro-2-(tetrazol-1-yl)phenyl]-5-oxo-2,3-dihydro-1H-indolizin-3-yl]-1H-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 140675189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).