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

C27H25ClF3N9O3 — CID 164560390

IUPACN-[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
SMILESCC(C)n1cc(C(F)(F)F)cc(Nc2nc3ncc(Oc4cnn5cc(N(C)C(=O)C6CC6)ncc45)c(Cl)c3n2C)c1=O
InChIInChI=1S/C27H25ClF3N9O3/c1-13(2)39-11-15(27(29,30)31)7-16(25(39)42)35-26-36-23-22(38(26)4)21(28)19(9-33-23)43-18-10-34-40-12-20(32-8-17(18)40)37(3)24(41)14-5-6-14/h7-14H,5-6H2,1-4H3,(H,33,35,36)
InChIKeyHFSMQRQEDVWSKD-UHFFFAOYSA-N
MW616.00 g/mol
LogP5.33
Rot. Bonds7

About 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

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 (PubChem CID 164560390) has the molecular formula C27H25ClF3N9O3 and a molecular weight of 616.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164560390
Molecular FormulaC27H25ClF3N9O3
Molecular Weight616.00 g/mol
Exact Mass615.17
IUPAC NameN-[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
SMILESCC(C)n1cc(C(F)(F)F)cc(Nc2nc3ncc(Oc4cnn5cc(N(C)C(=O)C6CC6)ncc45)c(Cl)c3n2C)c1=O
InChIInChI=1S/C27H25ClF3N9O3/c1-13(2)39-11-15(27(29,30)31)7-16(25(39)42)35-26-36-23-22(38(26)4)21(28)19(9-33-23)43-18-10-34-40-12-20(32-8-17(18)40)37(3)24(41)14-5-6-14/h7-14H,5-6H2,1-4H3,(H,33,35,36)
InChIKeyHFSMQRQEDVWSKD-UHFFFAOYSA-N
XLogP5.33
TPSA124.47 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.00
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(C(F)(F)F)cc(Nc2nc3ncc(Oc4cnn5cc(N(C)C(=O)C6CC6)ncc45)c(Cl)c3n2C)c1=O.
What is the InChIKey of 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?
The InChIKey is HFSMQRQEDVWSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N9O3/c1-13(2)39-11-15(27(29,30)31)7-16(25(39)42)35-26-36-23-22(38(26)4)21(28)19(9-33-23)43-18-10-34-40-12-20(32-8-17(18)40)37(3)24(41)14-5-6-14/h7-14H,5-6H2,1-4H3,(H,33,35,36).
What are the key properties of 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?
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 has a molecular weight of 616.00 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164560390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).