N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine

C23H25ClF3N5O3S2 — CID 155016603

About N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine

N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine (PubChem CID 155016603) has the molecular formula C23H25ClF3N5O3S2 and a molecular weight of 576.07 g/mol. Its IUPAC name is N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine.

Molecular Properties

• Compound Name: N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine
• PubChem CID: 155016603
• Molecular Formula: C23H25ClF3N5O3S2
• Molecular Weight: 576.07 g/mol
• Exact Mass: 575.10
• IUPAC Name: N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine
• SMILES: CN(C)[C@@H]1CCN(c2cc(OC(F)F)ccc2Nc2cc(F)c(S(=O)(=O)CNc3cscn3)cc2Cl)C1
• InChI: InChI=1S/C23H25ClF3N5O3S2/c1-31(2)14-5-6-32(10-14)20-7-15(35-23(26)27)3-4-18(20)30-19-9-17(25)21(8-16(19)24)37(33,34)13-29-22-11-36-12-28-22/h3-4,7-9,11-12,14,23,29-30H,5-6,10,13H2,1-2H3/t14-/m1/s1
• InChIKey: HBMJALCABHIZJH-CQSZACIVSA-N
• XLogP: 5.26
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.07
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine?

The IUPAC name of N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine (CID 155016603) is N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine.

What is the SMILES notation for N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine?

The canonical SMILES for N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine is CN(C)[C@@H]1CCN(c2cc(OC(F)F)ccc2Nc2cc(F)c(S(=O)(=O)CNc3cscn3)cc2Cl)C1.

What is the InChIKey of N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine?

The InChIKey is HBMJALCABHIZJH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25ClF3N5O3S2/c1-31(2)14-5-6-32(10-14)20-7-15(35-23(26)27)3-4-18(20)30-19-9-17(25)21(8-16(19)24)37(33,34)13-29-22-11-36-12-28-22/h3-4,7-9,11-12,14,23,29-30H,5-6,10,13H2,1-2H3/t14-/m1/s1.

What are the key properties of N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine?

N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine has a molecular weight of 576.07 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-4-[4-(difluoromethoxy)-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-2-fluorophenyl]sulfonylmethyl]-1,3-thiazol-4-amine is sourced from PubChem (CID 155016603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).