7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine

C20H22N8O — CID 164627270

IUPAC7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(Cc2ccn(Cc3cccc(O[C@H]4CCNC4)c3)n2)c2n[nH]nc2n1
InChIInChI=1S/C20H22N8O/c21-18-10-14(19-20(23-18)25-27-24-19)9-15-5-7-28(26-15)12-13-2-1-3-16(8-13)29-17-4-6-22-11-17/h1-3,5,7-8,10,17,22H,4,6,9,11-12H2,(H3,21,23,24,25,27)/t17-/m0/s1
InChIKeyZVZNFFSLPNDHRU-KRWDZBQOSA-N
MW390.45 g/mol
LogP1.51
Rot. Bonds6

About 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine

7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 164627270) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID164627270
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(Cc2ccn(Cc3cccc(O[C@H]4CCNC4)c3)n2)c2n[nH]nc2n1
InChIInChI=1S/C20H22N8O/c21-18-10-14(19-20(23-18)25-27-24-19)9-15-5-7-28(26-15)12-13-2-1-3-16(8-13)29-17-4-6-22-11-17/h1-3,5,7-8,10,17,22H,4,6,9,11-12H2,(H3,21,23,24,25,27)/t17-/m0/s1
InChIKeyZVZNFFSLPNDHRU-KRWDZBQOSA-N
XLogP1.51
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 164627270) is 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(Cc2ccn(Cc3cccc(O[C@H]4CCNC4)c3)n2)c2n[nH]nc2n1.
What is the InChIKey of 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is ZVZNFFSLPNDHRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N8O/c21-18-10-14(19-20(23-18)25-27-24-19)9-15-5-7-28(26-15)12-13-2-1-3-16(8-13)29-17-4-6-22-11-17/h1-3,5,7-8,10,17,22H,4,6,9,11-12H2,(H3,21,23,24,25,27)/t17-/m0/s1.
What are the key properties of 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 390.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]methyl]pyrazol-3-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 164627270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).