N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide

C31H31ClF3N9O3 — CID 167134709

IUPACN-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
SMILESCO[C@H]1CCN(Cc2cc(Nc3nc4ncc(Oc5cnn6cc(N(C)C(=O)C7CC7)ncc56)c(Cl)c4n3C)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H31ClF3N9O3/c1-41(29(45)18-4-5-18)25-16-44-22(11-36-25)23(13-38-44)47-24-12-37-28-27(26(24)32)42(2)30(40-28)39-20-9-17(8-19(10-20)31(33,34)35)14-43-7-6-21(15-43)46-3/h8-13,16,18,21H,4-7,14-15H2,1-3H3,(H,37,39,40)/t21-/m0/s1
InChIKeyMYFIHCDUCAMVOE-NRFANRHFSA-N
MW670.10 g/mol
LogP5.81
Rot. Bonds9

About N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide

N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide (PubChem CID 167134709) has the molecular formula C31H31ClF3N9O3 and a molecular weight of 670.10 g/mol. Its IUPAC name is N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
PubChem CID167134709
Molecular FormulaC31H31ClF3N9O3
Molecular Weight670.10 g/mol
Exact Mass669.22
IUPAC NameN-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
SMILESCO[C@H]1CCN(Cc2cc(Nc3nc4ncc(Oc5cnn6cc(N(C)C(=O)C7CC7)ncc56)c(Cl)c4n3C)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C31H31ClF3N9O3/c1-41(29(45)18-4-5-18)25-16-44-22(11-36-25)23(13-38-44)47-24-12-37-28-27(26(24)32)42(2)30(40-28)39-20-9-17(8-19(10-20)31(33,34)35)14-43-7-6-21(15-43)46-3/h8-13,16,18,21H,4-7,14-15H2,1-3H3,(H,37,39,40)/t21-/m0/s1
InChIKeyMYFIHCDUCAMVOE-NRFANRHFSA-N
XLogP5.81
TPSA114.94 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.10
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide with MolForge

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Related Compounds

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
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
N-[3-[7-chloro-1-methyl-2-[[2-oxo-1-propan-2-yl-5-(trifluoromethyl)-3-pyridinyl]amino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
CID 164560390
7-chloro-N-[4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-methyl-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
CID 164559559
7-chloro-1-methyl-N-[3-[(2S)-1-methylpyrrolidin-2-yl]-5-(trifluoromethyl)phenyl]-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
CID 164560170
7-chloro-1-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-6-pyrazolo[1,5-a]pyrazin-3-yloxyimidazo[4,5-b]pyridin-2-amine
CID 164559415
N-[5-[2-amino-1-[7-chloro-1-methyl-2-[3-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxyethenyl]pyrazin-2-yl]-N-methylcyclopropanecarboxamide
CID 174018739
7-chloro-1-methyl-6-[4-(methylamino)pyrazolo[1,5-a]pyrazin-3-yl]oxy-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
CID 164559279
6-(2-amino-1-pyrazin-2-ylethenoxy)-7-chloro-1-methyl-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine
CID 174018922
N-[3-[[6-amino-4-chloro-5-(methylamino)-3-pyridinyl]oxy]pyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
CID 164558520
1-[[3-[[6-[(E)-2-amino-1-[3-(methylamino)pyrazin-2-yl]ethenoxy]-7-chloro-1-methylimidazo[4,5-b]pyridin-2-yl]amino]-5-(trifluoromethyl)phenyl]methyl]azetidin-3-ol
CID 164558813
7-chloro-1-methyl-N-[3-[1-(2-morpholin-4-ylethylamino)ethyl]-5-(trifluoromethyl)phenyl]-6-pyrazolo[1,5-a]pyridin-3-yloxyimidazo[4,5-b]pyridin-2-amine
CID 164560393

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide?
The IUPAC name of N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide (CID 167134709) is N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide.
What is the SMILES notation for N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide?
The canonical SMILES for N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide is CO[C@H]1CCN(Cc2cc(Nc3nc4ncc(Oc5cnn6cc(N(C)C(=O)C7CC7)ncc56)c(Cl)c4n3C)cc(C(F)(F)F)c2)C1.
What is the InChIKey of N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide?
The InChIKey is MYFIHCDUCAMVOE-NRFANRHFSA-N. The full InChI is InChI=1S/C31H31ClF3N9O3/c1-41(29(45)18-4-5-18)25-16-44-22(11-36-25)23(13-38-44)47-24-12-37-28-27(26(24)32)42(2)30(40-28)39-20-9-17(8-19(10-20)31(33,34)35)14-43-7-6-21(15-43)46-3/h8-13,16,18,21H,4-7,14-15H2,1-3H3,(H,37,39,40)/t21-/m0/s1.
What are the key properties of N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide?
N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 670.10 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-chloro-2-[3-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-5-(trifluoromethyl)anilino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 167134709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).