3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile

C21H17F2N7 — CID 73054577

IUPAC3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3cncc4cnc(N[C@@H]5CNCC(F)(F)C5)nc34)c[nH]c2c1
InChIInChI=1S/C21H17F2N7/c22-21(23)4-14(8-26-11-21)29-20-28-7-13-6-25-9-17(19(13)30-20)16-10-27-18-3-12(5-24)1-2-15(16)18/h1-3,6-7,9-10,14,26-27H,4,8,11H2,(H,28,29,30)/t14-/m0/s1
InChIKeyUBBDPIXJYZIYKL-AWEZNQCLSA-N
MW405.41 g/mol
LogP3.45
Rot. Bonds3

About 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile

3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile (PubChem CID 73054577) has the molecular formula C21H17F2N7 and a molecular weight of 405.41 g/mol. Its IUPAC name is 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
PubChem CID73054577
Molecular FormulaC21H17F2N7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile
SMILESN#Cc1ccc2c(-c3cncc4cnc(N[C@@H]5CNCC(F)(F)C5)nc34)c[nH]c2c1
InChIInChI=1S/C21H17F2N7/c22-21(23)4-14(8-26-11-21)29-20-28-7-13-6-25-9-17(19(13)30-20)16-10-27-18-3-12(5-24)1-2-15(16)18/h1-3,6-7,9-10,14,26-27H,4,8,11H2,(H,28,29,30)/t14-/m0/s1
InChIKeyUBBDPIXJYZIYKL-AWEZNQCLSA-N
XLogP3.45
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The IUPAC name of 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile (CID 73054577) is 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile.
What is the SMILES notation for 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The canonical SMILES for 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile is N#Cc1ccc2c(-c3cncc4cnc(N[C@@H]5CNCC(F)(F)C5)nc34)c[nH]c2c1.
What is the InChIKey of 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
The InChIKey is UBBDPIXJYZIYKL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17F2N7/c22-21(23)4-14(8-26-11-21)29-20-28-7-13-6-25-9-17(19(13)30-20)16-10-27-18-3-12(5-24)1-2-15(16)18/h1-3,6-7,9-10,14,26-27H,4,8,11H2,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile?
3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile has a molecular weight of 405.41 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-5,5-difluoropiperidin-3-yl]amino]pyrido[4,3-d]pyrimidin-8-yl]-1H-indole-6-carbonitrile is sourced from PubChem (CID 73054577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).