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

C32H31F2N9 — CID 68689421

IUPAC4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(NC2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C32H31F2N9/c1-21(23-6-2-7-26(15-23)40-25-9-13-42(14-10-25)20-22-5-3-11-36-17-22)39-32-38-18-24(16-35)29(41-32)28-19-37-31-27(30(33)34)8-4-12-43(28)31/h2-8,11-12,15,17-19,21,25,30,40H,9-10,13-14,20H2,1H3,(H,38,39,41)/t21-/m0/s1
InChIKeyVCHBOJODDTTZSD-NRFANRHFSA-N
MW579.66 g/mol
LogP6.25
Rot. Bonds9

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

4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 68689421) has the molecular formula C32H31F2N9 and a molecular weight of 579.66 g/mol. Its IUPAC name is 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID68689421
Molecular FormulaC32H31F2N9
Molecular Weight579.66 g/mol
Exact Mass579.27
IUPAC Name4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(NC2CCN(Cc3cccnc3)CC2)c1
InChIInChI=1S/C32H31F2N9/c1-21(23-6-2-7-26(15-23)40-25-9-13-42(14-10-25)20-22-5-3-11-36-17-22)39-32-38-18-24(16-35)29(41-32)28-19-37-31-27(30(33)34)8-4-12-43(28)31/h2-8,11-12,15,17-19,21,25,30,40H,9-10,13-14,20H2,1H3,(H,38,39,41)/t21-/m0/s1
InChIKeyVCHBOJODDTTZSD-NRFANRHFSA-N
XLogP6.25
TPSA107.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile (CID 68689421) is 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncc(C#N)c(-c2cnc3c(C(F)F)cccn23)n1)c1cccc(NC2CCN(Cc3cccnc3)CC2)c1.
What is the InChIKey of 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is VCHBOJODDTTZSD-NRFANRHFSA-N. The full InChI is InChI=1S/C32H31F2N9/c1-21(23-6-2-7-26(15-23)40-25-9-13-42(14-10-25)20-22-5-3-11-36-17-22)39-32-38-18-24(16-35)29(41-32)28-19-37-31-27(30(33)34)8-4-12-43(28)31/h2-8,11-12,15,17-19,21,25,30,40H,9-10,13-14,20H2,1H3,(H,38,39,41)/t21-/m0/s1.
What are the key properties of 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile?
4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 579.66 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-[[(1S)-1-[3-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]amino]phenyl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68689421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).