5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

C30H31F2N9O2 — CID 134456283

IUPAC5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOc1c(Nc2cc(Nc3ccc4c(n3)C(F)(F)CC4)nc3c2nc(C)n3C2CCCCO2)cccc1-c1ncnn1C
InChIInChI=1S/C30H31F2N9O2/c1-17-35-25-21(36-20-8-6-7-19(26(20)42-3)28-33-16-34-40(28)2)15-23(39-29(25)41(17)24-9-4-5-14-43-24)37-22-11-10-18-12-13-30(31,32)27(18)38-22/h6-8,10-11,15-16,24H,4-5,9,12-14H2,1-3H3,(H2,36,37,38,39)
InChIKeyYVCROPIOSZNXSN-UHFFFAOYSA-N
MW587.64 g/mol
LogP6.16
Rot. Bonds7

About 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine

5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (PubChem CID 134456283) has the molecular formula C30H31F2N9O2 and a molecular weight of 587.64 g/mol. Its IUPAC name is 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.

Molecular Properties

Compound Name5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
PubChem CID134456283
Molecular FormulaC30H31F2N9O2
Molecular Weight587.64 g/mol
Exact Mass587.26
IUPAC Name5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
SMILESCOc1c(Nc2cc(Nc3ccc4c(n3)C(F)(F)CC4)nc3c2nc(C)n3C2CCCCO2)cccc1-c1ncnn1C
InChIInChI=1S/C30H31F2N9O2/c1-17-35-25-21(36-20-8-6-7-19(26(20)42-3)28-33-16-34-40(28)2)15-23(39-29(25)41(17)24-9-4-5-14-43-24)37-22-11-10-18-12-13-30(31,32)27(18)38-22/h6-8,10-11,15-16,24H,4-5,9,12-14H2,1-3H3,(H2,36,37,38,39)
InChIKeyYVCROPIOSZNXSN-UHFFFAOYSA-N
XLogP6.16
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The IUPAC name of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine (CID 134456283) is 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine.
What is the SMILES notation for 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The canonical SMILES for 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is COc1c(Nc2cc(Nc3ccc4c(n3)C(F)(F)CC4)nc3c2nc(C)n3C2CCCCO2)cccc1-c1ncnn1C.
What is the InChIKey of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
The InChIKey is YVCROPIOSZNXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N9O2/c1-17-35-25-21(36-20-8-6-7-19(26(20)42-3)28-33-16-34-40(28)2)15-23(39-29(25)41(17)24-9-4-5-14-43-24)37-22-11-10-18-12-13-30(31,32)27(18)38-22/h6-8,10-11,15-16,24H,4-5,9,12-14H2,1-3H3,(H2,36,37,38,39).
What are the key properties of 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine?
5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine has a molecular weight of 587.64 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)-7-N-[2-methoxy-3-(2-methyl-1,2,4-triazol-3-yl)phenyl]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine is sourced from PubChem (CID 134456283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).