tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate

C28H29ClF2N6O3 — CID 162684328

About tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate

tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate (PubChem CID 162684328) has the molecular formula C28H29ClF2N6O3 and a molecular weight of 571.03 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate
• PubChem CID: 162684328
• Molecular Formula: C28H29ClF2N6O3
• Molecular Weight: 571.03 g/mol
• Exact Mass: 570.20
• IUPAC Name: tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1nccc(-c2cnc([C@@H]3CCC4CC(c5c(N)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F
• InChI: InChI=1S/C28H29ClF2N6O3/c1-28(2,3)40-27(39)35-13-20-24(30)16(8-9-33-20)19-12-34-26(36-19)21-7-4-15-10-14(11-22(38)37(15)21)23-18(32)6-5-17(29)25(23)31/h5-6,8-9,11-12,15,21H,4,7,10,13,32H2,1-3H3,(H,34,36)(H,35,39)/t15?,21-/m0/s1
• InChIKey: BHCVHQINFXBHCD-FXMQYSIJSA-N
• XLogP: 5.53
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.03
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate (CID 162684328) is tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1nccc(-c2cnc([C@@H]3CCC4CC(c5c(N)ccc(Cl)c5F)=CC(=O)N43)[nH]2)c1F.

What is the InChIKey of tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate?

The InChIKey is BHCVHQINFXBHCD-FXMQYSIJSA-N. The full InChI is InChI=1S/C28H29ClF2N6O3/c1-28(2,3)40-27(39)35-13-20-24(30)16(8-9-33-20)19-12-34-26(36-19)21-7-4-15-10-14(11-22(38)37(15)21)23-18(32)6-5-17(29)25(23)31/h5-6,8-9,11-12,15,21H,4,7,10,13,32H2,1-3H3,(H,34,36)(H,35,39)/t15?,21-/m0/s1.

What are the key properties of tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate?

tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate has a molecular weight of 571.03 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[2-[(3S)-7-(6-amino-3-chloro-2-fluorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-fluoro-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 162684328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).