1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea

C35H31F4N7O3 — CID 158470023

IUPAC1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C3(C(F)(F)F)CC3)cc2NC(=O)Nc2cnc(OC3CCN(C(=O)c4ccccc4F)CC3)c3ccccc23)cn1
InChIInChI=1S/C35H31F4N7O3/c1-21-10-11-22(19-40-21)46-30(18-29(44-46)34(14-15-34)35(37,38)39)43-33(48)42-28-20-41-31(25-7-3-2-6-24(25)28)49-23-12-16-45(17-13-23)32(47)26-8-4-5-9-27(26)36/h2-11,18-20,23H,12-17H2,1H3,(H2,42,43,48)
InChIKeyHGFWFVCUONKUBF-UHFFFAOYSA-N
MW673.67 g/mol
LogP7.18
Rot. Bonds7

About 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea

1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea (PubChem CID 158470023) has the molecular formula C35H31F4N7O3 and a molecular weight of 673.67 g/mol. Its IUPAC name is 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea
PubChem CID158470023
Molecular FormulaC35H31F4N7O3
Molecular Weight673.67 g/mol
Exact Mass673.24
IUPAC Name1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea
SMILESCc1ccc(-n2nc(C3(C(F)(F)F)CC3)cc2NC(=O)Nc2cnc(OC3CCN(C(=O)c4ccccc4F)CC3)c3ccccc23)cn1
InChIInChI=1S/C35H31F4N7O3/c1-21-10-11-22(19-40-21)46-30(18-29(44-46)34(14-15-34)35(37,38)39)43-33(48)42-28-20-41-31(25-7-3-2-6-24(25)28)49-23-12-16-45(17-13-23)32(47)26-8-4-5-9-27(26)36/h2-11,18-20,23H,12-17H2,1H3,(H2,42,43,48)
InChIKeyHGFWFVCUONKUBF-UHFFFAOYSA-N
XLogP7.18
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.67
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea?
The IUPAC name of 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea (CID 158470023) is 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea is Cc1ccc(-n2nc(C3(C(F)(F)F)CC3)cc2NC(=O)Nc2cnc(OC3CCN(C(=O)c4ccccc4F)CC3)c3ccccc23)cn1.
What is the InChIKey of 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea?
The InChIKey is HGFWFVCUONKUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F4N7O3/c1-21-10-11-22(19-40-21)46-30(18-29(44-46)34(14-15-34)35(37,38)39)43-33(48)42-28-20-41-31(25-7-3-2-6-24(25)28)49-23-12-16-45(17-13-23)32(47)26-8-4-5-9-27(26)36/h2-11,18-20,23H,12-17H2,1H3,(H2,42,43,48).
What are the key properties of 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea?
1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea has a molecular weight of 673.67 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]oxyisoquinolin-4-yl]-3-[1-(6-methyl-3-pyridinyl)-3-[1-(trifluoromethyl)cyclopropyl]pyrazol-5-yl]urea is sourced from PubChem (CID 158470023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).