4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

C30H30ClF3N6O2S — CID 162744910

About 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile

4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (PubChem CID 162744910) has the molecular formula C30H30ClF3N6O2S and a molecular weight of 631.12 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• PubChem CID: 162744910
• Molecular Formula: C30H30ClF3N6O2S
• Molecular Weight: 631.12 g/mol
• Exact Mass: 630.18
• IUPAC Name: 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
• SMILES: CCN1C=C(C(F)(F)F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O
• InChI: InChI=1S/C30H30ClF3N6O2S/c1-2-38-15-23(30(32,33)34)27(41)40(28(38)42)14-20-13-24-26(43-20)21(3-7-37-24)22-12-19(31)11-18-4-10-39(25(18)22)17-29(16-35)5-8-36-9-6-29/h3-4,7,10-13,15,27-28,36,41-42H,2,5-6,8-9,14,17H2,1H3
• InChIKey: RMYYUQDOVNEPKS-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 100.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.12
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The IUPAC name of 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile (CID 162744910) is 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile.

What is the SMILES notation for 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The canonical SMILES for 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is CCN1C=C(C(F)(F)F)C(O)N(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)C1O.

What is the InChIKey of 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

The InChIKey is RMYYUQDOVNEPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N6O2S/c1-2-38-15-23(30(32,33)34)27(41)40(28(38)42)14-20-13-24-26(43-20)21(3-7-37-24)22-12-19(31)11-18-4-10-39(25(18)22)17-29(16-35)5-8-36-9-6-29/h3-4,7,10-13,15,27-28,36,41-42H,2,5-6,8-9,14,17H2,1H3.

What are the key properties of 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile?

4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile has a molecular weight of 631.12 g/mol, XLogP of 5.64, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-chloro-7-[2-[[1-ethyl-2,4-dihydroxy-5-(trifluoromethyl)-2,4-dihydropyrimidin-3-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 162744910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).