6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile

C16H16F2N4 — CID 67090654

IUPAC6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1
InChIInChI=1S/C16H16F2N4/c17-13-6-10-5-11(8-19)16(22-15(10)7-14(13)18)21-9-12-3-1-2-4-20-12/h5-7,12,20H,1-4,9H2,(H,21,22)/t12-/m0/s1
InChIKeyQODXWJFRSDDJNP-LBPRGKRZSA-N
MW302.33 g/mol
LogP2.94
Rot. Bonds3

About 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile

6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile (PubChem CID 67090654) has the molecular formula C16H16F2N4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile
PubChem CID67090654
Molecular FormulaC16H16F2N4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile
SMILESN#Cc1cc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1
InChIInChI=1S/C16H16F2N4/c17-13-6-10-5-11(8-19)16(22-15(10)7-14(13)18)21-9-12-3-1-2-4-20-12/h5-7,12,20H,1-4,9H2,(H,21,22)/t12-/m0/s1
InChIKeyQODXWJFRSDDJNP-LBPRGKRZSA-N
XLogP2.94
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(piperidin-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80515109
2-[[(2R)-6-oxopiperidin-2-yl]methylamino]quinoline-3-carbonitrile
CID 167851131
6,7-difluoro-2-[[(2S)-1-[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl]methylamino]quinoline-3-carbonitrile
CID 67090091
3-chloro-N-[[(2R)-piperidin-2-yl]methyl]quinoxalin-2-amine
CID 97164042
3-N-[[(2S)-piperidin-2-yl]methyl]quinoxaline-2,3-diamine
CID 97165179
4-methoxy-2-(piperidin-2-ylmethylamino)benzonitrile
CID 81304983
2-[(2-hydroxycyclohexyl)methylamino]quinoline-3-carbonitrile
CID 64911454
2,4-difluoro-5-piperidin-2-ylbenzonitrile
CID 117317640
2,3,4-trifluoro-N-(piperidin-2-ylmethyl)aniline
CID 106632842
6,7-difluoro-2-methylquinoline-3-carbonitrile
CID 154554859
2,3,5,6-tetrafluoro-N-(pyrrolidin-2-ylmethyl)aniline
CID 107643785
4,6-dimethyl-N-(piperidin-2-ylmethyl)pyrimidin-2-amine;hydrochloride
CID 71638393

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile?
The IUPAC name of 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile (CID 67090654) is 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile.
What is the SMILES notation for 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile?
The canonical SMILES for 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile is N#Cc1cc2cc(F)c(F)cc2nc1NC[C@@H]1CCCCN1.
What is the InChIKey of 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile?
The InChIKey is QODXWJFRSDDJNP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16F2N4/c17-13-6-10-5-11(8-19)16(22-15(10)7-14(13)18)21-9-12-3-1-2-4-20-12/h5-7,12,20H,1-4,9H2,(H,21,22)/t12-/m0/s1.
What are the key properties of 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile?
6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile has a molecular weight of 302.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-[[(2S)-piperidin-2-yl]methylamino]quinoline-3-carbonitrile is sourced from PubChem (CID 67090654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).