tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

About tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 170697415) has the molecular formula C28H28Cl3FN4O4 and a molecular weight of 609.91 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID	170697415
Molecular Formula	C28H28Cl3FN4O4
Molecular Weight	609.91 g/mol
Exact Mass	608.12
IUPAC Name	tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILES	COc1nc(-c2cccc(-c3ccnc(Cl)c3Cl)c2Cl)cc(F)c1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChI	InChI=1S/C28H28Cl3FN4O4/c1-28(2,3)40-27(38)36(13-15-8-9-22(37)34-15)14-19-20(32)12-21(35-26(19)39-4)18-7-5-6-16(23(18)29)17-10-11-33-25(31)24(17)30/h5-7,10-12,15H,8-9,13-14H2,1-4H3,(H,34,37)/t15-/m0/s1
InChIKey	GKZORXJIXKTDBA-HNNXBMFYSA-N
XLogP	6.93
TPSA	93.65 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.91
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 170697415) is tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1nc(-c2cccc(-c3ccnc(Cl)c3Cl)c2Cl)cc(F)c1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

The InChIKey is GKZORXJIXKTDBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C28H28Cl3FN4O4/c1-28(2,3)40-27(38)36(13-15-8-9-22(37)34-15)14-19-20(32)12-21(35-26(19)39-4)18-7-5-6-16(23(18)29)17-10-11-33-25(31)24(17)30/h5-7,10-12,15H,8-9,13-14H2,1-4H3,(H,34,37)/t15-/m0/s1.

What are the key properties of tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 609.91 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-chloro-3-(2,3-dichloro-4-pyridinyl)phenyl]-4-fluoro-2-methoxy-3-pyridinyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 170697415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).