6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C24H17F3N6O2 — CID 118198925

IUPAC6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2Cc3ccncc3C2)c(-c2cncnc2)c1
InChIInChI=1S/C24H17F3N6O2/c25-24(26,27)35-20-3-1-19(2-4-20)32-23(34)16-7-21(17-8-29-14-30-9-17)22(31-11-16)33-12-15-5-6-28-10-18(15)13-33/h1-11,14H,12-13H2,(H,32,34)
InChIKeyHIEQFDNGTAPKIW-UHFFFAOYSA-N
MW478.43 g/mol
LogP4.60
Rot. Bonds5

About 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118198925) has the molecular formula C24H17F3N6O2 and a molecular weight of 478.43 g/mol. Its IUPAC name is 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118198925
Molecular FormulaC24H17F3N6O2
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Name6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2Cc3ccncc3C2)c(-c2cncnc2)c1
InChIInChI=1S/C24H17F3N6O2/c25-24(26,27)35-20-3-1-19(2-4-20)32-23(34)16-7-21(17-8-29-14-30-9-17)22(31-11-16)33-12-15-5-6-28-10-18(15)13-33/h1-11,14H,12-13H2,(H,32,34)
InChIKeyHIEQFDNGTAPKIW-UHFFFAOYSA-N
XLogP4.60
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118198925) is 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2Cc3ccncc3C2)c(-c2cncnc2)c1.
What is the InChIKey of 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is HIEQFDNGTAPKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O2/c25-24(26,27)35-20-3-1-19(2-4-20)32-23(34)16-7-21(17-8-29-14-30-9-17)22(31-11-16)33-12-15-5-6-28-10-18(15)13-33/h1-11,14H,12-13H2,(H,32,34).
What are the key properties of 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 478.43 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118198925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).