tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate

C29H37ClFN3O2 — CID 139524466

About tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 139524466) has the molecular formula C29H37ClFN3O2 and a molecular weight of 514.09 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate
• PubChem CID: 139524466
• Molecular Formula: C29H37ClFN3O2
• Molecular Weight: 514.09 g/mol
• Exact Mass: 513.26
• IUPAC Name: tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate
• SMILES: C=C(C)c1nc(Cl)c(C(=C)CCC2(CCC)Cc3cc(F)ccc3[C@H]2NC(=O)OC(C)(C)C)nc1C
• InChI: InChI=1S/C29H37ClFN3O2/c1-9-13-29(14-12-18(4)24-26(30)33-23(17(2)3)19(5)32-24)16-20-15-21(31)10-11-22(20)25(29)34-27(35)36-28(6,7)8/h10-11,15,25H,2,4,9,12-14,16H2,1,3,5-8H3,(H,34,35)/t25-,29?/m1/s1
• InChIKey: QDBZMWPHOPNJKB-MIJJZIGMSA-N
• XLogP: 8.01
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.09
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 139524466) is tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate is C=C(C)c1nc(Cl)c(C(=C)CCC2(CCC)Cc3cc(F)ccc3[C@H]2NC(=O)OC(C)(C)C)nc1C.

What is the InChIKey of tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate?

The InChIKey is QDBZMWPHOPNJKB-MIJJZIGMSA-N. The full InChI is InChI=1S/C29H37ClFN3O2/c1-9-13-29(14-12-18(4)24-26(30)33-23(17(2)3)19(5)32-24)16-20-15-21(31)10-11-22(20)25(29)34-27(35)36-28(6,7)8/h10-11,15,25H,2,4,9,12-14,16H2,1,3,5-8H3,(H,34,35)/t25-,29?/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate?

tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 514.09 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[3-(3-chloro-6-methyl-5-prop-1-en-2-ylpyrazin-2-yl)but-3-enyl]-5-fluoro-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 139524466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).