3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide

C33H33FN6O2 — CID 166135175

IUPAC3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ncc(N3CC[C@@H](N(C)C)C3)cn2)c1
InChIInChI=1S/C33H33FN6O2/c1-20-12-22(32-35-17-26(18-36-32)40-11-10-25(19-40)39(2)3)14-23(13-20)33(42)38-31(27-16-24(34)8-9-30(27)41)29-15-21-6-4-5-7-28(21)37-29/h4-9,12-18,25,31,37,41H,10-11,19H2,1-3H3,(H,38,42)/t25-,31-/m1/s1
InChIKeyZQJGKBZMGACFTQ-OOWIMERYSA-N
MW564.67 g/mol
LogP5.44
Rot. Bonds7

About 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide

3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide (PubChem CID 166135175) has the molecular formula C33H33FN6O2 and a molecular weight of 564.67 g/mol. Its IUPAC name is 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
PubChem CID166135175
Molecular FormulaC33H33FN6O2
Molecular Weight564.67 g/mol
Exact Mass564.26
IUPAC Name3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide
SMILESCc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ncc(N3CC[C@@H](N(C)C)C3)cn2)c1
InChIInChI=1S/C33H33FN6O2/c1-20-12-22(32-35-17-26(18-36-32)40-11-10-25(19-40)39(2)3)14-23(13-20)33(42)38-31(27-16-24(34)8-9-30(27)41)29-15-21-6-4-5-7-28(21)37-29/h4-9,12-18,25,31,37,41H,10-11,19H2,1-3H3,(H,38,42)/t25-,31-/m1/s1
InChIKeyZQJGKBZMGACFTQ-OOWIMERYSA-N
XLogP5.44
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The IUPAC name of 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide (CID 166135175) is 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide.
What is the SMILES notation for 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The canonical SMILES for 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide is Cc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ncc(N3CC[C@@H](N(C)C)C3)cn2)c1.
What is the InChIKey of 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
The InChIKey is ZQJGKBZMGACFTQ-OOWIMERYSA-N. The full InChI is InChI=1S/C33H33FN6O2/c1-20-12-22(32-35-17-26(18-36-32)40-11-10-25(19-40)39(2)3)14-23(13-20)33(42)38-31(27-16-24(34)8-9-30(27)41)29-15-21-6-4-5-7-28(21)37-29/h4-9,12-18,25,31,37,41H,10-11,19H2,1-3H3,(H,38,42)/t25-,31-/m1/s1.
What are the key properties of 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide?
3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide has a molecular weight of 564.67 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-2-yl]-N-[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-methylbenzamide is sourced from PubChem (CID 166135175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).