N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide

C37H37F3N6O3 — CID 66721651

IUPACN-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide
SMILESO=C(Nc1cc(OCCN2CCCC2)cc(C(F)(F)F)c1)c1ccc2ccc(Oc3ccnc(-c4ncc(CN5CCCC5)[nH]4)c3)cc2c1
InChIInChI=1S/C37H37F3N6O3/c38-37(39,40)28-19-29(21-33(20-28)48-16-15-45-11-1-2-12-45)44-36(47)26-6-5-25-7-8-31(18-27(25)17-26)49-32-9-10-41-34(22-32)35-42-23-30(43-35)24-46-13-3-4-14-46/h5-10,17-23H,1-4,11-16,24H2,(H,42,43)(H,44,47)
InChIKeySCBHPIKXGJMAHK-UHFFFAOYSA-N
MW670.74 g/mol
LogP7.76
Rot. Bonds11

About N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide

N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide (PubChem CID 66721651) has the molecular formula C37H37F3N6O3 and a molecular weight of 670.74 g/mol. Its IUPAC name is N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide
PubChem CID66721651
Molecular FormulaC37H37F3N6O3
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC NameN-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide
SMILESO=C(Nc1cc(OCCN2CCCC2)cc(C(F)(F)F)c1)c1ccc2ccc(Oc3ccnc(-c4ncc(CN5CCCC5)[nH]4)c3)cc2c1
InChIInChI=1S/C37H37F3N6O3/c38-37(39,40)28-19-29(21-33(20-28)48-16-15-45-11-1-2-12-45)44-36(47)26-6-5-25-7-8-31(18-27(25)17-26)49-32-9-10-41-34(22-32)35-42-23-30(43-35)24-46-13-3-4-14-46/h5-10,17-23H,1-4,11-16,24H2,(H,42,43)(H,44,47)
InChIKeySCBHPIKXGJMAHK-UHFFFAOYSA-N
XLogP7.76
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide?
The IUPAC name of N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide (CID 66721651) is N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide is O=C(Nc1cc(OCCN2CCCC2)cc(C(F)(F)F)c1)c1ccc2ccc(Oc3ccnc(-c4ncc(CN5CCCC5)[nH]4)c3)cc2c1.
What is the InChIKey of N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide?
The InChIKey is SCBHPIKXGJMAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N6O3/c38-37(39,40)28-19-29(21-33(20-28)48-16-15-45-11-1-2-12-45)44-36(47)26-6-5-25-7-8-31(18-27(25)17-26)49-32-9-10-41-34(22-32)35-42-23-30(43-35)24-46-13-3-4-14-46/h5-10,17-23H,1-4,11-16,24H2,(H,42,43)(H,44,47).
What are the key properties of N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide?
N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide has a molecular weight of 670.74 g/mol, XLogP of 7.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-7-[[2-[5-(pyrrolidin-1-ylmethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]naphthalene-2-carboxamide is sourced from PubChem (CID 66721651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).