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

C27H22ClFN6O2S — CID 163811511

IUPAC4-[[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
SMILESN#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(Cn6c(=O)[nH]cc(F)c6=O)sc45)c32)CCNCC1
InChIInChI=1S/C27H22ClFN6O2S/c28-17-9-16-2-8-34(15-27(14-30)3-6-31-7-4-27)23(16)20(10-17)19-1-5-32-22-11-18(38-24(19)22)13-35-25(36)21(29)12-33-26(35)37/h1-2,5,8-12,31H,3-4,6-7,13,15H2,(H,33,37)
InChIKeyNNRHPEPANYBYEV-UHFFFAOYSA-N
MW549.03 g/mol
LogP4.50
Rot. Bonds5

About 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

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 (PubChem CID 163811511) has the molecular formula C27H22ClFN6O2S and a molecular weight of 549.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID163811511
Molecular FormulaC27H22ClFN6O2S
Molecular Weight549.03 g/mol
Exact Mass548.12
IUPAC Name4-[[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
SMILESN#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(Cn6c(=O)[nH]cc(F)c6=O)sc45)c32)CCNCC1
InChIInChI=1S/C27H22ClFN6O2S/c28-17-9-16-2-8-34(15-27(14-30)3-6-31-7-4-27)23(16)20(10-17)19-1-5-32-22-11-18(38-24(19)22)13-35-25(36)21(29)12-33-26(35)37/h1-2,5,8-12,31H,3-4,6-7,13,15H2,(H,33,37)
InChIKeyNNRHPEPANYBYEV-UHFFFAOYSA-N
XLogP4.50
TPSA108.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#CC1(Cn2ccc3cc(Cl)cc(-c4ccnc5cc(Cn6c(=O)[nH]cc(F)c6=O)sc45)c32)CCNCC1.
What is the InChIKey of 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?
The InChIKey is NNRHPEPANYBYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O2S/c28-17-9-16-2-8-34(15-27(14-30)3-6-31-7-4-27)23(16)20(10-17)19-1-5-32-22-11-18(38-24(19)22)13-35-25(36)21(29)12-33-26(35)37/h1-2,5,8-12,31H,3-4,6-7,13,15H2,(H,33,37).
What are the key properties of 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?
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 has a molecular weight of 549.03 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163811511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).