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

C27H27ClF3N9O2 — CID 164558621

IUPAC7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
SMILESCNc1nccn2ncc(Oc3cnc4nc(Nc5cc(CN6CC[C@@H](OC)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c12
InChIInChI=1S/C27H27ClF3N9O2/c1-32-24-22-20(12-35-40(22)7-5-33-24)42-19-11-34-25-23(21(19)28)38(2)26(37-25)36-17-9-15(8-16(10-17)27(29,30)31)13-39-6-4-18(14-39)41-3/h5,7-12,18H,4,6,13-14H2,1-3H3,(H,32,33)(H,34,36,37)/t18-/m1/s1
InChIKeyPAZIKDDSBQINHY-GOSISDBHSA-N
MW602.02 g/mol
LogP5.48
Rot. Bonds8

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

7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine (PubChem CID 164558621) has the molecular formula C27H27ClF3N9O2 and a molecular weight of 602.02 g/mol. Its IUPAC name is 7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
PubChem CID164558621
Molecular FormulaC27H27ClF3N9O2
Molecular Weight602.02 g/mol
Exact Mass601.19
IUPAC Name7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine
SMILESCNc1nccn2ncc(Oc3cnc4nc(Nc5cc(CN6CC[C@@H](OC)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c12
InChIInChI=1S/C27H27ClF3N9O2/c1-32-24-22-20(12-35-40(22)7-5-33-24)42-19-11-34-25-23(21(19)28)38(2)26(37-25)36-17-9-15(8-16(10-17)27(29,30)31)13-39-6-4-18(14-39)41-3/h5,7-12,18H,4,6,13-14H2,1-3H3,(H,32,33)(H,34,36,37)/t18-/m1/s1
InChIKeyPAZIKDDSBQINHY-GOSISDBHSA-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

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine (CID 164558621) is 7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine is CNc1nccn2ncc(Oc3cnc4nc(Nc5cc(CN6CC[C@@H](OC)C6)cc(C(F)(F)F)c5)n(C)c4c3Cl)c12.
What is the InChIKey of 7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
The InChIKey is PAZIKDDSBQINHY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H27ClF3N9O2/c1-32-24-22-20(12-35-40(22)7-5-33-24)42-19-11-34-25-23(21(19)28)38(2)26(37-25)36-17-9-15(8-16(10-17)27(29,30)31)13-39-6-4-18(14-39)41-3/h5,7-12,18H,4,6,13-14H2,1-3H3,(H,32,33)(H,34,36,37)/t18-/m1/s1.
What are the key properties of 7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine?
7-chloro-N-[3-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(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-[[(3R)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxyimidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 164558621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).