3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C27H24ClF4N7O2 — CID 170961382

IUPAC3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESO=c1ccn(CC(F)(F)F)c(=O)n1Cc1cc2c(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)ncnn2c1
InChIInChI=1S/C27H24ClF4N7O2/c28-19-10-18-1-7-36(14-26(29)3-5-33-6-4-26)24(18)20(11-19)23-21-9-17(13-39(21)35-16-34-23)12-38-22(40)2-8-37(25(38)41)15-27(30,31)32/h1-2,7-11,13,16,33H,3-6,12,14-15H2
InChIKeyQEKFYHAOBVGKEL-UHFFFAOYSA-N
MW589.98 g/mol
LogP4.03
Rot. Bonds6

About 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 170961382) has the molecular formula C27H24ClF4N7O2 and a molecular weight of 589.98 g/mol. Its IUPAC name is 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
PubChem CID170961382
Molecular FormulaC27H24ClF4N7O2
Molecular Weight589.98 g/mol
Exact Mass589.16
IUPAC Name3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
SMILESO=c1ccn(CC(F)(F)F)c(=O)n1Cc1cc2c(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)ncnn2c1
InChIInChI=1S/C27H24ClF4N7O2/c28-19-10-18-1-7-36(14-26(29)3-5-33-6-4-26)24(18)20(11-19)23-21-9-17(13-39(21)35-16-34-23)12-38-22(40)2-8-37(25(38)41)15-27(30,31)32/h1-2,7-11,13,16,33H,3-6,12,14-15H2
InChIKeyQEKFYHAOBVGKEL-UHFFFAOYSA-N
XLogP4.03
TPSA91.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.98
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 170961382) is 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is O=c1ccn(CC(F)(F)F)c(=O)n1Cc1cc2c(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)ncnn2c1.
What is the InChIKey of 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
The InChIKey is QEKFYHAOBVGKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF4N7O2/c28-19-10-18-1-7-36(14-26(29)3-5-33-6-4-26)24(18)20(11-19)23-21-9-17(13-39(21)35-16-34-23)12-38-22(40)2-8-37(25(38)41)15-27(30,31)32/h1-2,7-11,13,16,33H,3-6,12,14-15H2.
What are the key properties of 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?
3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 589.98 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 170961382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).