3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide

C30H29F3N6O3 — CID 58587738

IUPAC3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C30H29F3N6O3/c1-34-29-36-12-10-26(38-29)25-9-4-11-35-28(25)42-23-8-3-6-19(14-23)27(40)37-21-15-20(30(31,32)33)16-24(17-21)41-18-22-7-5-13-39(22)2/h3-4,6,8-12,14-17,22H,5,7,13,18H2,1-2H3,(H,37,40)(H,34,36,38)/t22-/m0/s1
InChIKeyHNSDVVSUZJCENF-QFIPXVFZSA-N
MW578.60 g/mol
LogP6.12
Rot. Bonds9

About 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide

3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58587738) has the molecular formula C30H29F3N6O3 and a molecular weight of 578.60 g/mol. Its IUPAC name is 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58587738
Molecular FormulaC30H29F3N6O3
Molecular Weight578.60 g/mol
Exact Mass578.23
IUPAC Name3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)c2)n1
InChIInChI=1S/C30H29F3N6O3/c1-34-29-36-12-10-26(38-29)25-9-4-11-35-28(25)42-23-8-3-6-19(14-23)27(40)37-21-15-20(30(31,32)33)16-24(17-21)41-18-22-7-5-13-39(22)2/h3-4,6,8-12,14-17,22H,5,7,13,18H2,1-2H3,(H,37,40)(H,34,36,38)/t22-/m0/s1
InChIKeyHNSDVVSUZJCENF-QFIPXVFZSA-N
XLogP6.12
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide (CID 58587738) is 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(OC[C@@H]4CCCN4C)cc(C(F)(F)F)c3)c2)n1.
What is the InChIKey of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HNSDVVSUZJCENF-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H29F3N6O3/c1-34-29-36-12-10-26(38-29)25-9-4-11-35-28(25)42-23-8-3-6-19(14-23)27(40)37-21-15-20(30(31,32)33)16-24(17-21)41-18-22-7-5-13-39(22)2/h3-4,6,8-12,14-17,22H,5,7,13,18H2,1-2H3,(H,37,40)(H,34,36,38)/t22-/m0/s1.
What are the key properties of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide?
3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 578.60 g/mol, XLogP of 6.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58587738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).