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

C31H31ClF3N9O2 — CID 164559059

IUPACN-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
SMILESCN1CCC(c2cc(Nc3nc4ncc(Oc5cnn6cc(N(C)C(=O)C7CC7)ncc56)c(Cl)c4n3C)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H31ClF3N9O2/c1-41-8-6-17(7-9-41)19-10-20(31(33,34)35)12-21(11-19)39-30-40-28-27(43(30)3)26(32)24(14-37-28)46-23-15-38-44-16-25(36-13-22(23)44)42(2)29(45)18-4-5-18/h10-18H,4-9H2,1-3H3,(H,37,39,40)
InChIKeyPBOZMHNBWXXBDL-UHFFFAOYSA-N
MW654.10 g/mol
LogP6.40
Rot. Bonds7

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

N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide (PubChem CID 164559059) has the molecular formula C31H31ClF3N9O2 and a molecular weight of 654.10 g/mol. Its IUPAC name is N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]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-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
PubChem CID164559059
Molecular FormulaC31H31ClF3N9O2
Molecular Weight654.10 g/mol
Exact Mass653.22
IUPAC NameN-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide
SMILESCN1CCC(c2cc(Nc3nc4ncc(Oc5cnn6cc(N(C)C(=O)C7CC7)ncc56)c(Cl)c4n3C)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H31ClF3N9O2/c1-41-8-6-17(7-9-41)19-10-20(31(33,34)35)12-21(11-19)39-30-40-28-27(43(30)3)26(32)24(14-37-28)46-23-15-38-44-16-25(36-13-22(23)44)42(2)29(45)18-4-5-18/h10-18H,4-9H2,1-3H3,(H,37,39,40)
InChIKeyPBOZMHNBWXXBDL-UHFFFAOYSA-N
XLogP6.40
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.10
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]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-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide (CID 164559059) is N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]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-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]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-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide is CN1CCC(c2cc(Nc3nc4ncc(Oc5cnn6cc(N(C)C(=O)C7CC7)ncc56)c(Cl)c4n3C)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide?
The InChIKey is PBOZMHNBWXXBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N9O2/c1-41-8-6-17(7-9-41)19-10-20(31(33,34)35)12-21(11-19)39-30-40-28-27(43(30)3)26(32)24(14-37-28)46-23-15-38-44-16-25(36-13-22(23)44)42(2)29(45)18-4-5-18/h10-18H,4-9H2,1-3H3,(H,37,39,40).
What are the key properties of N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide?
N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide has a molecular weight of 654.10 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-chloro-1-methyl-2-[3-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)anilino]imidazo[4,5-b]pyridin-6-yl]oxypyrazolo[1,5-a]pyrazin-6-yl]-N-methylcyclopropanecarboxamide is sourced from PubChem (CID 164559059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).