N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

About N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide

N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (PubChem CID 100547840) has the molecular formula C30H31ClN6OS and a molecular weight of 559.14 g/mol. Its IUPAC name is N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name	N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
PubChem CID	100547840
Molecular Formula	C30H31ClN6OS
Molecular Weight	559.14 g/mol
Exact Mass	558.20
IUPAC Name	N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide
SMILES	Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1Cc1ccncc1
InChI	InChI=1S/C30H31ClN6OS/c1-18(2)29(38)34-25-9-8-22(16-24(25)31)37-28(27(35-30(37)39)26-7-5-6-12-33-26)23-15-19(3)36(20(23)4)17-21-10-13-32-14-11-21/h5-16,18,27-28H,17H2,1-4H3,(H,34,38)(H,35,39)/t27-,28+/m0/s1
InChIKey	KXVOHXJXAQJSOL-WUFINQPMSA-N
XLogP	6.37
TPSA	75.08 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.14
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The IUPAC name of N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide (CID 100547840) is N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The canonical SMILES for N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(NC(=O)C(C)C)c(Cl)c2)c(C)n1Cc1ccncc1.

What is the InChIKey of N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

The InChIKey is KXVOHXJXAQJSOL-WUFINQPMSA-N. The full InChI is InChI=1S/C30H31ClN6OS/c1-18(2)29(38)34-25-9-8-22(16-24(25)31)37-28(27(35-30(37)39)26-7-5-6-12-33-26)23-15-19(3)36(20(23)4)17-21-10-13-32-14-11-21/h5-16,18,27-28H,17H2,1-4H3,(H,34,38)(H,35,39)/t27-,28+/m0/s1.

What are the key properties of N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide?

N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide has a molecular weight of 559.14 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[(4R,5R)-5-[2,5-dimethyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 100547840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).