5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile

C22H20F2N6O2 — CID 52920366

IUPAC5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cnc(NC[C@@H]3CCCN3)c(Oc3ccc(OC(F)F)cc3)n2)c1
InChIInChI=1S/C22H20F2N6O2/c23-22(24)32-18-5-3-17(4-6-18)31-21-20(28-12-16-2-1-7-27-16)29-13-19(30-21)15-8-14(9-25)10-26-11-15/h3-6,8,10-11,13,16,22,27H,1-2,7,12H2,(H,28,29)/t16-/m0/s1
InChIKeyPTOREUJDQPYRFC-INIZCTEOSA-N
MW438.44 g/mol
LogP3.97
Rot. Bonds8

About 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile

5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile (PubChem CID 52920366) has the molecular formula C22H20F2N6O2 and a molecular weight of 438.44 g/mol. Its IUPAC name is 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
PubChem CID52920366
Molecular FormulaC22H20F2N6O2
Molecular Weight438.44 g/mol
Exact Mass438.16
IUPAC Name5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2cnc(NC[C@@H]3CCCN3)c(Oc3ccc(OC(F)F)cc3)n2)c1
InChIInChI=1S/C22H20F2N6O2/c23-22(24)32-18-5-3-17(4-6-18)31-21-20(28-12-16-2-1-7-27-16)29-13-19(30-21)15-8-14(9-25)10-26-11-15/h3-6,8,10-11,13,16,22,27H,1-2,7,12H2,(H,28,29)/t16-/m0/s1
InChIKeyPTOREUJDQPYRFC-INIZCTEOSA-N
XLogP3.97
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
CID 52920361
5-[4-(2,3-difluoro-4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrimidin-2-yl]pyridine-3-carbonitrile
CID 52939583
4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 58247390
4-(4-methoxyphenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 51353554
4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52938594
5-(difluoromethoxy)pyridine-3-carbonitrile
CID 46311553
2-(difluoromethoxy)-5-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 106637305
5-(1-pyrrolidin-2-ylethoxy)pyridine-3-carbonitrile
CID 57036159
4-(4-methoxyphenoxy)-2-naphthalen-2-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
CID 52939968
5-[3-(difluoromethoxy)phenyl]-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 61366282
4-(difluoromethoxy)-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793978
tert-butyl (2S)-2-[[[3-(4-methoxyphenoxy)-5-pyridin-3-ylpyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247499

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile (CID 52920366) is 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2cnc(NC[C@@H]3CCCN3)c(Oc3ccc(OC(F)F)cc3)n2)c1.
What is the InChIKey of 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile?
The InChIKey is PTOREUJDQPYRFC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20F2N6O2/c23-22(24)32-18-5-3-17(4-6-18)31-21-20(28-12-16-2-1-7-27-16)29-13-19(30-21)15-8-14(9-25)10-26-11-15/h3-6,8,10-11,13,16,22,27H,1-2,7,12H2,(H,28,29)/t16-/m0/s1.
What are the key properties of 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile?
5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile has a molecular weight of 438.44 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(difluoromethoxy)phenoxy]-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 52920366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).