4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile

C21H18F2N6O2 — CID 169089122

IUPAC4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile
SMILESCOc1cc(OC)c(F)c(C#Cc2nn([C@H]3CCNC3)c3c(C#N)cnc(N)c23)c1F
InChIInChI=1S/C21H18F2N6O2/c1-30-15-7-16(31-2)19(23)13(18(15)22)3-4-14-17-20(11(8-24)9-27-21(17)25)29(28-14)12-5-6-26-10-12/h7,9,12,26H,5-6,10H2,1-2H3,(H2,25,27)/t12-/m0/s1
InChIKeyJANBNPOPQCJNNE-LBPRGKRZSA-N
MW424.41 g/mol
LogP2.11
Rot. Bonds3

About 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile

4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile (PubChem CID 169089122) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile
PubChem CID169089122
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile
SMILESCOc1cc(OC)c(F)c(C#Cc2nn([C@H]3CCNC3)c3c(C#N)cnc(N)c23)c1F
InChIInChI=1S/C21H18F2N6O2/c1-30-15-7-16(31-2)19(23)13(18(15)22)3-4-14-17-20(11(8-24)9-27-21(17)25)29(28-14)12-5-6-26-10-12/h7,9,12,26H,5-6,10H2,1-2H3,(H2,25,27)/t12-/m0/s1
InChIKeyJANBNPOPQCJNNE-LBPRGKRZSA-N
XLogP2.11
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile?
The IUPAC name of 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile (CID 169089122) is 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile.
What is the SMILES notation for 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile?
The canonical SMILES for 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile is COc1cc(OC)c(F)c(C#Cc2nn([C@H]3CCNC3)c3c(C#N)cnc(N)c23)c1F.
What is the InChIKey of 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile?
The InChIKey is JANBNPOPQCJNNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-30-15-7-16(31-2)19(23)13(18(15)22)3-4-14-17-20(11(8-24)9-27-21(17)25)29(28-14)12-5-6-26-10-12/h7,9,12,26H,5-6,10H2,1-2H3,(H2,25,27)/t12-/m0/s1.
What are the key properties of 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile?
4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile has a molecular weight of 424.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethynyl]-1-[(3S)-pyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile is sourced from PubChem (CID 169089122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).