N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C24H22ClF5N8O3 — CID 157041778

IUPACN-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCOC1CC(n2nc(Nc3nc4ncc(Oc5ccnc(NC(C)=O)c5)c(Cl)c4n3C)cc2C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C24H22ClF5N8O3/c1-11(39)33-17-8-13(4-5-31-17)41-15-10-32-21-20(19(15)25)37(2)22(35-21)34-18-9-16(23(26,27)24(28,29)30)38(36-18)12-6-14(7-12)40-3/h4-5,8-10,12,14H,6-7H2,1-3H3,(H,31,33,39)(H,32,34,35,36)
InChIKeySQTMUEPHSBERKL-UHFFFAOYSA-N
MW600.94 g/mol
LogP5.71
Rot. Bonds8

About N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041778) has the molecular formula C24H22ClF5N8O3 and a molecular weight of 600.94 g/mol. Its IUPAC name is N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157041778
Molecular FormulaC24H22ClF5N8O3
Molecular Weight600.94 g/mol
Exact Mass600.14
IUPAC NameN-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCOC1CC(n2nc(Nc3nc4ncc(Oc5ccnc(NC(C)=O)c5)c(Cl)c4n3C)cc2C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C24H22ClF5N8O3/c1-11(39)33-17-8-13(4-5-31-17)41-15-10-32-21-20(19(15)25)37(2)22(35-21)34-18-9-16(23(26,27)24(28,29)30)38(36-18)12-6-14(7-12)40-3/h4-5,8-10,12,14H,6-7H2,1-3H3,(H,31,33,39)(H,32,34,35,36)
InChIKeySQTMUEPHSBERKL-UHFFFAOYSA-N
XLogP5.71
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.94
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157041778) is N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is COC1CC(n2nc(Nc3nc4ncc(Oc5ccnc(NC(C)=O)c5)c(Cl)c4n3C)cc2C(F)(F)C(F)(F)F)C1.
What is the InChIKey of N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is SQTMUEPHSBERKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF5N8O3/c1-11(39)33-17-8-13(4-5-31-17)41-15-10-32-21-20(19(15)25)37(2)22(35-21)34-18-9-16(23(26,27)24(28,29)30)38(36-18)12-6-14(7-12)40-3/h4-5,8-10,12,14H,6-7H2,1-3H3,(H,31,33,39)(H,32,34,35,36).
What are the key properties of N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 600.94 g/mol, XLogP of 5.71, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-2-[[1-(3-methoxycyclobutyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).