N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide

C24H20F3N5O5 — CID 91618194

IUPACN-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
SMILESCC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)c3cccc(OC(F)(F)F)c3)c2)c2cncnc21
InChIInChI=1S/C24H20F3N5O5/c1-23(11-33,12-34)32-10-19(18-9-29-13-30-21(18)32)20(35)15-5-16(8-28-7-15)31-22(36)14-3-2-4-17(6-14)37-24(25,26)27/h2-10,13,33-34H,11-12H2,1H3,(H,31,36)
InChIKeyHBOJNNBAMQNZBI-UHFFFAOYSA-N
MW515.45 g/mol
LogP2.91
Rot. Bonds8

About N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide

N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide (PubChem CID 91618194) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
PubChem CID91618194
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC NameN-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
SMILESCC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)c3cccc(OC(F)(F)F)c3)c2)c2cncnc21
InChIInChI=1S/C24H20F3N5O5/c1-23(11-33,12-34)32-10-19(18-9-29-13-30-21(18)32)20(35)15-5-16(8-28-7-15)31-22(36)14-3-2-4-17(6-14)37-24(25,26)27/h2-10,13,33-34H,11-12H2,1H3,(H,31,36)
InChIKeyHBOJNNBAMQNZBI-UHFFFAOYSA-N
XLogP2.91
TPSA139.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.45
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide (CID 91618194) is N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide is CC(CO)(CO)n1cc(C(=O)c2cncc(NC(=O)c3cccc(OC(F)(F)F)c3)c2)c2cncnc21.
What is the InChIKey of N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is HBOJNNBAMQNZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c1-23(11-33,12-34)32-10-19(18-9-29-13-30-21(18)32)20(35)15-5-16(8-28-7-15)31-22(36)14-3-2-4-17(6-14)37-24(25,26)27/h2-10,13,33-34H,11-12H2,1H3,(H,31,36).
What are the key properties of N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?
N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 515.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(1,3-dihydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 91618194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).