4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile

C26H26FN7 — CID 68690674

IUPAC4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(CF)cccn23)n1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H26FN7/c1-17(18-4-6-19(7-5-18)20-8-10-29-11-9-20)32-26-31-15-22(14-28)24(33-26)23-16-30-25-21(13-27)3-2-12-34(23)25/h2-7,12,15-17,20,29H,8-11,13H2,1H3,(H,31,32,33)/t17-/m0/s1
InChIKeyYGLUTWDCEZSFRY-KRWDZBQOSA-N
MW455.54 g/mol
LogP4.77
Rot. Bonds6

About 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile

4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68690674) has the molecular formula C26H26FN7 and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID68690674
Molecular FormulaC26H26FN7
Molecular Weight455.54 g/mol
Exact Mass455.22
IUPAC Name4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(CF)cccn23)n1)c1ccc(C2CCNCC2)cc1
InChIInChI=1S/C26H26FN7/c1-17(18-4-6-19(7-5-18)20-8-10-29-11-9-20)32-26-31-15-22(14-28)24(33-26)23-16-30-25-21(13-27)3-2-12-34(23)25/h2-7,12,15-17,20,29H,8-11,13H2,1H3,(H,31,32,33)/t17-/m0/s1
InChIKeyYGLUTWDCEZSFRY-KRWDZBQOSA-N
XLogP4.77
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile (CID 68690674) is 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(-c2cnc3c(CF)cccn23)n1)c1ccc(C2CCNCC2)cc1.
What is the InChIKey of 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is YGLUTWDCEZSFRY-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H26FN7/c1-17(18-4-6-19(7-5-18)20-8-10-29-11-9-20)32-26-31-15-22(14-28)24(33-26)23-16-30-25-21(13-27)3-2-12-34(23)25/h2-7,12,15-17,20,29H,8-11,13H2,1H3,(H,31,32,33)/t17-/m0/s1.
What are the key properties of 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile?
4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 455.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(fluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-(4-piperidin-4-ylphenyl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68690674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).