N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

C31H29ClF3N7O4 — CID 168880163

IUPACN-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(NC2=CC(C(F)(F)F)=CN(CCOCc3ccccc3)C2O)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)c(Cl)c21
InChIInChI=1S/C31H29ClF3N7O4/c1-41-26-25(32)23(46-21-9-10-36-24(14-21)39-28(43)19-7-8-19)15-37-27(26)40-30(41)38-22-13-20(31(33,34)35)16-42(29(22)44)11-12-45-17-18-5-3-2-4-6-18/h2-6,9-10,13-16,19,29,44H,7-8,11-12,17H2,1H3,(H,36,39,43)(H,37,38,40)
InChIKeyFEVPXVJIRPVUDJ-UHFFFAOYSA-N
MW656.07 g/mol
LogP5.75
Rot. Bonds11

About N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 168880163) has the molecular formula C31H29ClF3N7O4 and a molecular weight of 656.07 g/mol. Its IUPAC name is N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
PubChem CID168880163
Molecular FormulaC31H29ClF3N7O4
Molecular Weight656.07 g/mol
Exact Mass655.19
IUPAC NameN-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(NC2=CC(C(F)(F)F)=CN(CCOCc3ccccc3)C2O)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)c(Cl)c21
InChIInChI=1S/C31H29ClF3N7O4/c1-41-26-25(32)23(46-21-9-10-36-24(14-21)39-28(43)19-7-8-19)15-37-27(26)40-30(41)38-22-13-20(31(33,34)35)16-42(29(22)44)11-12-45-17-18-5-3-2-4-6-18/h2-6,9-10,13-16,19,29,44H,7-8,11-12,17H2,1H3,(H,36,39,43)(H,37,38,40)
InChIKeyFEVPXVJIRPVUDJ-UHFFFAOYSA-N
XLogP5.75
TPSA126.66 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.07
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 168880163) is N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is Cn1c(NC2=CC(C(F)(F)F)=CN(CCOCc3ccccc3)C2O)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)c(Cl)c21.
What is the InChIKey of N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is FEVPXVJIRPVUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N7O4/c1-41-26-25(32)23(46-21-9-10-36-24(14-21)39-28(43)19-7-8-19)15-37-27(26)40-30(41)38-22-13-20(31(33,34)35)16-42(29(22)44)11-12-45-17-18-5-3-2-4-6-18/h2-6,9-10,13-16,19,29,44H,7-8,11-12,17H2,1H3,(H,36,39,43)(H,37,38,40).
What are the key properties of N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 656.07 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-2-[[2-hydroxy-1-(2-phenylmethoxyethyl)-5-(trifluoromethyl)-2H-pyridin-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 168880163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).