7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C32H32F4N4O3 — CID 66721195

IUPAC7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(Nc1cc(CN2CC[C@@H](F)C2)cc(C(F)(F)F)c1)C1CCc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2C1
InChIInChI=1S/C32H32F4N4O3/c33-25-8-10-40(18-25)17-19-11-24(32(34,35)36)15-26(12-19)38-31(42)22-4-1-20-5-6-27(14-23(20)13-22)43-28-7-9-37-29(16-28)39-30(41)21-2-3-21/h5-7,9,11-12,14-16,21-22,25H,1-4,8,10,13,17-18H2,(H,38,42)(H,37,39,41)/t22?,25-/m1/s1
InChIKeyCNDVGSNGLIRXOX-NRWPOFLRSA-N
MW596.63 g/mol
LogP6.53
Rot. Bonds8

About 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66721195) has the molecular formula C32H32F4N4O3 and a molecular weight of 596.63 g/mol. Its IUPAC name is 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66721195
Molecular FormulaC32H32F4N4O3
Molecular Weight596.63 g/mol
Exact Mass596.24
IUPAC Name7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(Nc1cc(CN2CC[C@@H](F)C2)cc(C(F)(F)F)c1)C1CCc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2C1
InChIInChI=1S/C32H32F4N4O3/c33-25-8-10-40(18-25)17-19-11-24(32(34,35)36)15-26(12-19)38-31(42)22-4-1-20-5-6-27(14-23(20)13-22)43-28-7-9-37-29(16-28)39-30(41)21-2-3-21/h5-7,9,11-12,14-16,21-22,25H,1-4,8,10,13,17-18H2,(H,38,42)(H,37,39,41)/t22?,25-/m1/s1
InChIKeyCNDVGSNGLIRXOX-NRWPOFLRSA-N
XLogP6.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66721195) is 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is O=C(Nc1cc(CN2CC[C@@H](F)C2)cc(C(F)(F)F)c1)C1CCc2ccc(Oc3ccnc(NC(=O)C4CC4)c3)cc2C1.
What is the InChIKey of 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is CNDVGSNGLIRXOX-NRWPOFLRSA-N. The full InChI is InChI=1S/C32H32F4N4O3/c33-25-8-10-40(18-25)17-19-11-24(32(34,35)36)15-26(12-19)38-31(42)22-4-1-20-5-6-27(14-23(20)13-22)43-28-7-9-37-29(16-28)39-30(41)21-2-3-21/h5-7,9,11-12,14-16,21-22,25H,1-4,8,10,13,17-18H2,(H,38,42)(H,37,39,41)/t22?,25-/m1/s1.
What are the key properties of 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 596.63 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66721195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).