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

C20H21FN8O — CID 126677171

IUPAC7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(Cc2cnn(C[C@@H]3C[C@H](Oc4ccc(F)cc4)CN3)c2)c2n[nH]nc2n1
InChIInChI=1S/C20H21FN8O/c21-14-1-3-16(4-2-14)30-17-7-15(23-9-17)11-29-10-12(8-24-29)5-13-6-18(22)25-20-19(13)26-28-27-20/h1-4,6,8,10,15,17,23H,5,7,9,11H2,(H3,22,25,26,27,28)/t15-,17-/m0/s1
InChIKeyYQPYLDKTGWPJAG-RDJZCZTQSA-N
MW408.44 g/mol
LogP1.67
Rot. Bonds6

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

7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine (PubChem CID 126677171) has the molecular formula C20H21FN8O and a molecular weight of 408.44 g/mol. Its IUPAC name is 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine.

Molecular Properties

Compound Name7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
PubChem CID126677171
Molecular FormulaC20H21FN8O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine
SMILESNc1cc(Cc2cnn(C[C@@H]3C[C@H](Oc4ccc(F)cc4)CN3)c2)c2n[nH]nc2n1
InChIInChI=1S/C20H21FN8O/c21-14-1-3-16(4-2-14)30-17-7-15(23-9-17)11-29-10-12(8-24-29)5-13-6-18(22)25-20-19(13)26-28-27-20/h1-4,6,8,10,15,17,23H,5,7,9,11H2,(H3,22,25,26,27,28)/t15-,17-/m0/s1
InChIKeyYQPYLDKTGWPJAG-RDJZCZTQSA-N
XLogP1.67
TPSA119.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The IUPAC name of 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine (CID 126677171) is 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine.
What is the SMILES notation for 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The canonical SMILES for 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine is Nc1cc(Cc2cnn(C[C@@H]3C[C@H](Oc4ccc(F)cc4)CN3)c2)c2n[nH]nc2n1.
What is the InChIKey of 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine?
The InChIKey is YQPYLDKTGWPJAG-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H21FN8O/c21-14-1-3-16(4-2-14)30-17-7-15(23-9-17)11-29-10-12(8-24-29)5-13-6-18(22)25-20-19(13)26-28-27-20/h1-4,6,8,10,15,17,23H,5,7,9,11H2,(H3,22,25,26,27,28)/t15-,17-/m0/s1.
What are the key properties of 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine?
7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine has a molecular weight of 408.44 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[[(2S,4S)-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]pyrazol-4-yl]methyl]-2H-triazolo[4,5-b]pyridin-5-amine is sourced from PubChem (CID 126677171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).