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

C25H22Cl2FN7O2 — CID 170961338

IUPAC3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1Cc1cc2c(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)nc(Cl)nn2c1
InChIInChI=1S/C25H22Cl2FN7O2/c26-17-10-16-2-8-33(14-25(28)3-6-29-7-4-25)22(16)18(11-17)21-19-9-15(13-35(19)32-23(27)31-21)12-34-20(36)1-5-30-24(34)37/h1-2,5,8-11,13,29H,3-4,6-7,12,14H2,(H,30,37)
InChIKeyDGHMGUPHVAZOAZ-UHFFFAOYSA-N
MW542.40 g/mol
LogP3.65
Rot. Bonds5

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

3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione (PubChem CID 170961338) has the molecular formula C25H22Cl2FN7O2 and a molecular weight of 542.40 g/mol. Its IUPAC name is 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione
PubChem CID170961338
Molecular FormulaC25H22Cl2FN7O2
Molecular Weight542.40 g/mol
Exact Mass541.12
IUPAC Name3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione
SMILESO=c1cc[nH]c(=O)n1Cc1cc2c(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)nc(Cl)nn2c1
InChIInChI=1S/C25H22Cl2FN7O2/c26-17-10-16-2-8-33(14-25(28)3-6-29-7-4-25)22(16)18(11-17)21-19-9-15(13-35(19)32-23(27)31-21)12-34-20(36)1-5-30-24(34)37/h1-2,5,8-11,13,29H,3-4,6-7,12,14H2,(H,30,37)
InChIKeyDGHMGUPHVAZOAZ-UHFFFAOYSA-N
XLogP3.65
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
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-propan-2-ylpyrimidine-2,4-dione
CID 170961296
3-[[4-[5-chloro-1-[(5,5-difluoropiperidin-3-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione;dihydrochloride
CID 170961428
5-[[7-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]thieno[3,2-b]pyridin-2-yl]methyl]thieno[3,4-c]pyrrole-4,6-dione;2,2,2-trifluoroacetic acid
CID 175711898
4-[[5-chloro-7-[2-[(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 163811511
2-[[4-[5-chloro-1-(morpholin-2-ylmethyl)indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-6,7-dihydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 174208335
4-[[5-chloro-7-[2-[(3-ethyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 171042968
3-[[4-[5-chloro-3-methyl-2-(morpholin-2-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1-ethylpyrimidine-2,4-dione
CID 174207971
4-[[5-chloro-7-[2-[[2-(cyclopropylmethyl)-3,5-dioxo-1,2,4-triazin-4-yl]methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 175711894
4-[[5-chloro-7-[2-[(3-ethyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]indol-1-yl]methyl]piperidine-4-carbonitrile
CID 172742121
tert-butyl 2-[[2,4-dichloro-6-[6-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]methyl]morpholine-4-carboxylate
CID 170961531
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione (CID 170961338) is 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione is O=c1cc[nH]c(=O)n1Cc1cc2c(-c3cc(Cl)cc4ccn(CC5(F)CCNCC5)c34)nc(Cl)nn2c1.
What is the InChIKey of 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is DGHMGUPHVAZOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN7O2/c26-17-10-16-2-8-33(14-25(28)3-6-29-7-4-25)22(16)18(11-17)21-19-9-15(13-35(19)32-23(27)31-21)12-34-20(36)1-5-30-24(34)37/h1-2,5,8-11,13,29H,3-4,6-7,12,14H2,(H,30,37).
What are the key properties of 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione?
3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 542.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[5-chloro-1-[(4-fluoropiperidin-4-yl)methyl]indol-7-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170961338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).