(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C30H31F3N4O3 — CID 66721576

IUPAC(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN4CCCC4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C30H31F3N4O3/c1-19(38)35-28-17-27(8-9-34-28)40-26-7-6-21-4-5-22(14-23(21)15-26)29(39)36-25-13-20(18-37-10-2-3-11-37)12-24(16-25)30(31,32)33/h6-9,12-13,15-17,22H,2-5,10-11,14,18H2,1H3,(H,36,39)(H,34,35,38)/t22-/m0/s1
InChIKeyZXCVZFYSLZFELH-QFIPXVFZSA-N
MW552.60 g/mol
LogP6.19
Rot. Bonds7

About (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 66721576) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID66721576
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN4CCCC4)cc(C(F)(F)F)c2)CC3)ccn1
InChIInChI=1S/C30H31F3N4O3/c1-19(38)35-28-17-27(8-9-34-28)40-26-7-6-21-4-5-22(14-23(21)15-26)29(39)36-25-13-20(18-37-10-2-3-11-37)12-24(16-25)30(31,32)33/h6-9,12-13,15-17,22H,2-5,10-11,14,18H2,1H3,(H,36,39)(H,34,35,38)/t22-/m0/s1
InChIKeyZXCVZFYSLZFELH-QFIPXVFZSA-N
XLogP6.19
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 66721576) is (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN4CCCC4)cc(C(F)(F)F)c2)CC3)ccn1.
What is the InChIKey of (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is ZXCVZFYSLZFELH-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-19(38)35-28-17-27(8-9-34-28)40-26-7-6-21-4-5-22(14-23(21)15-26)29(39)36-25-13-20(18-37-10-2-3-11-37)12-24(16-25)30(31,32)33/h6-9,12-13,15-17,22H,2-5,10-11,14,18H2,1H3,(H,36,39)(H,34,35,38)/t22-/m0/s1.
What are the key properties of (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
(2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[(2-acetamido-4-pyridinyl)oxy]-N-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 66721576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).