4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

C34H32ClF3N6O4S — CID 175711916

IUPAC4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cn(CC2CC2)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31ClN6O2S.C2HF3O2/c1-20-15-38(16-21-2-3-21)31(41)39(30(20)40)17-24-14-27-29(42-24)25(4-8-36-27)26-13-23(33)12-22-5-11-37(28(22)26)19-32(18-34)6-9-35-10-7-32;3-2(4,5)1(6)7/h4-5,8,11-15,21,35H,2-3,6-7,9-10,16-17,19H2,1H3;(H,6,7)
InChIKeyIARFOYYUIBRJAX-UHFFFAOYSA-N
MW713.18 g/mol
LogP6.19
Rot. Bonds7

About 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid

4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175711916) has the molecular formula C34H32ClF3N6O4S and a molecular weight of 713.18 g/mol. Its IUPAC name is 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID175711916
Molecular FormulaC34H32ClF3N6O4S
Molecular Weight713.18 g/mol
Exact Mass712.18
IUPAC Name4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1cn(CC2CC2)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C32H31ClN6O2S.C2HF3O2/c1-20-15-38(16-21-2-3-21)31(41)39(30(20)40)17-24-14-27-29(42-24)25(4-8-36-27)26-13-23(33)12-22-5-11-37(28(22)26)19-32(18-34)6-9-35-10-7-32;3-2(4,5)1(6)7/h4-5,8,11-15,21,35H,2-3,6-7,9-10,16-17,19H2,1H3;(H,6,7)
InChIKeyIARFOYYUIBRJAX-UHFFFAOYSA-N
XLogP6.19
TPSA134.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.18
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid (CID 175711916) is 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is Cc1cn(CC2CC2)c(=O)n(Cc2cc3nccc(-c4cc(Cl)cc5ccn(CC6(C#N)CCNCC6)c45)c3s2)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IARFOYYUIBRJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O2S.C2HF3O2/c1-20-15-38(16-21-2-3-21)31(41)39(30(20)40)17-24-14-27-29(42-24)25(4-8-36-27)26-13-23(33)12-22-5-11-37(28(22)26)19-32(18-34)6-9-35-10-7-32;3-2(4,5)1(6)7/h4-5,8,11-15,21,35H,2-3,6-7,9-10,16-17,19H2,1H3;(H,6,7).
What are the key properties of 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid?
4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 713.18 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-7-[2-[[3-(cyclopropylmethyl)-5-methyl-2,6-dioxopyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175711916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).