cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine

C30H27F5N6O2S — CID 90064078

About cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine

cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine (PubChem CID 90064078) has the molecular formula C30H27F5N6O2S and a molecular weight of 630.64 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
• PubChem CID: 90064078
• Molecular Formula: C30H27F5N6O2S
• Molecular Weight: 630.64 g/mol
• Exact Mass: 630.18
• IUPAC Name: cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3cnc(C(F)F)c4cnc(N[C@@H]5CCCC[C@@H]5N)nc34)c3ccc(C(F)(F)F)cc32)cc1
• InChI: InChI=1S/C30H27F5N6O2S/c1-16-6-9-18(10-7-16)44(42,43)41-15-22(19-11-8-17(12-25(19)41)30(33,34)35)20-13-37-27(28(31)32)21-14-38-29(40-26(20)21)39-24-5-3-2-4-23(24)36/h6-15,23-24,28H,2-5,36H2,1H3,(H,38,39,40)/t23-,24+/m0/s1
• InChIKey: HGCZNLIVYPYBJF-BJKOFHAPSA-N
• XLogP: 6.83
• TPSA: 115.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.64
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?

The IUPAC name of cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine (CID 90064078) is cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine.

What is the SMILES notation for cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?

The canonical SMILES for cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine is Cc1ccc(S(=O)(=O)n2cc(-c3cnc(C(F)F)c4cnc(N[C@@H]5CCCC[C@@H]5N)nc34)c3ccc(C(F)(F)F)cc32)cc1.

What is the InChIKey of cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?

The InChIKey is HGCZNLIVYPYBJF-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H27F5N6O2S/c1-16-6-9-18(10-7-16)44(42,43)41-15-22(19-11-8-17(12-25(19)41)30(33,34)35)20-13-37-27(28(31)32)21-14-38-29(40-26(20)21)39-24-5-3-2-4-23(24)36/h6-15,23-24,28H,2-5,36H2,1H3,(H,38,39,40)/t23-,24+/m0/s1.

What are the key properties of cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine?

cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine has a molecular weight of 630.64 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-N-[5-(difluoromethyl)-8-[1-(4-methylphenyl)sulfonyl-6-(trifluoromethyl)indol-3-yl]pyrido[4,3-d]pyrimidin-2-yl]cyclohexane-1,2-diamine is sourced from PubChem (CID 90064078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).