7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine

C27H27ClF3N9O2 — CID 164558916

IUPAC7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
SMILESCNc1cn2ncc(Oc3cnc4nc(Nc5cc(CN6CCC(OC)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c2cn1
InChIInChI=1S/C27H27ClF3N9O2/c1-32-22-14-40-19(9-33-22)20(11-35-40)42-21-10-34-25-24(23(21)28)38(2)26(37-25)36-17-7-15(6-16(8-17)27(29,30)31)12-39-5-4-18(13-39)41-3/h6-11,14,18,32H,4-5,12-13H2,1-3H3,(H,34,36,37)
InChIKeyQMUCMSHKENRWBL-UHFFFAOYSA-N
MW602.02 g/mol
LogP5.48
Rot. Bonds8

About 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine

7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine (PubChem CID 164558916) has the molecular formula C27H27ClF3N9O2 and a molecular weight of 602.02 g/mol. Its IUPAC name is 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
PubChem CID164558916
Molecular FormulaC27H27ClF3N9O2
Molecular Weight602.02 g/mol
Exact Mass601.19
IUPAC Name7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
SMILESCNc1cn2ncc(Oc3cnc4nc(Nc5cc(CN6CCC(OC)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c2cn1
InChIInChI=1S/C27H27ClF3N9O2/c1-32-22-14-40-19(9-33-22)20(11-35-40)42-21-10-34-25-24(23(21)28)38(2)26(37-25)36-17-7-15(6-16(8-17)27(29,30)31)12-39-5-4-18(13-39)41-3/h6-11,14,18,32H,4-5,12-13H2,1-3H3,(H,34,36,37)
InChIKeyQMUCMSHKENRWBL-UHFFFAOYSA-N
XLogP5.48
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.02
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine (CID 164558916) is 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine is CNc1cn2ncc(Oc3cnc4nc(Nc5cc(CN6CCC(OC)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c2cn1.
What is the InChIKey of 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The InChIKey is QMUCMSHKENRWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N9O2/c1-32-22-14-40-19(9-33-22)20(11-35-40)42-21-10-34-25-24(23(21)28)38(2)26(37-25)36-17-7-15(6-16(8-17)27(29,30)31)12-39-5-4-18(13-39)41-3/h6-11,14,18,32H,4-5,12-13H2,1-3H3,(H,34,36,37).
What are the key properties of 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine has a molecular weight of 602.02 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[(3-methoxypyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[6-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164558916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).