N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

C29H29ClN6O2S — CID 100545268

About N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide

N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (PubChem CID 100545268) has the molecular formula C29H29ClN6O2S and a molecular weight of 561.11 g/mol. Its IUPAC name is N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• PubChem CID: 100545268
• Molecular Formula: C29H29ClN6O2S
• Molecular Weight: 561.11 g/mol
• Exact Mass: 560.18
• IUPAC Name: N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide
• SMILES: COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)ccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C29H29ClN6O2S/c1-29(2,3)27(37)33-20-12-11-19(16-23(20)38-4)36-26(25(34-28(36)39)21-8-5-6-14-31-21)22-9-7-15-35(22)24-13-10-18(30)17-32-24/h5-17,25-26H,1-4H3,(H,33,37)(H,34,39)/t25-,26+/m0/s1
• InChIKey: TVERJRBTDZYLQE-IZZNHLLZSA-N
• XLogP: 6.09
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.11
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The IUPAC name of N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide (CID 100545268) is N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The canonical SMILES for N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is COc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cccn2-c2ccc(Cl)cn2)ccc1NC(=O)C(C)(C)C.

What is the InChIKey of N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

The InChIKey is TVERJRBTDZYLQE-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H29ClN6O2S/c1-29(2,3)27(37)33-20-12-11-19(16-23(20)38-4)36-26(25(34-28(36)39)21-8-5-6-14-31-21)22-9-7-15-35(22)24-13-10-18(30)17-32-24/h5-17,25-26H,1-4H3,(H,33,37)(H,34,39)/t25-,26+/m0/s1.

What are the key properties of N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide?

N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide has a molecular weight of 561.11 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5S)-5-[1-(5-chloro-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100545268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).