N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

C25H16F3N5O2 — CID 127034161

IUPACN-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C25H16F3N5O2/c26-25(27,28)16-3-1-15(2-4-16)20-13-21(32-14-31-20)24(34)33-17-5-7-18(8-6-17)35-22-10-12-30-23-19(22)9-11-29-23/h1-14H,(H,29,30)(H,33,34)
InChIKeyBKQJDNQBBJYIIX-UHFFFAOYSA-N
MW475.43 g/mol
LogP6.08
Rot. Bonds5

About N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide

N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (PubChem CID 127034161) has the molecular formula C25H16F3N5O2 and a molecular weight of 475.43 g/mol. Its IUPAC name is N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
PubChem CID127034161
Molecular FormulaC25H16F3N5O2
Molecular Weight475.43 g/mol
Exact Mass475.13
IUPAC NameN-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C25H16F3N5O2/c26-25(27,28)16-3-1-15(2-4-16)20-13-21(32-14-31-20)24(34)33-17-5-7-18(8-6-17)35-22-10-12-30-23-19(22)9-11-29-23/h1-14H,(H,29,30)(H,33,34)
InChIKeyBKQJDNQBBJYIIX-UHFFFAOYSA-N
XLogP6.08
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide (CID 127034161) is N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccc(Oc2ccnc3[nH]ccc23)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1.
What is the InChIKey of N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is BKQJDNQBBJYIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N5O2/c26-25(27,28)16-3-1-15(2-4-16)20-13-21(32-14-31-20)24(34)33-17-5-7-18(8-6-17)35-22-10-12-30-23-19(22)9-11-29-23/h1-14H,(H,29,30)(H,33,34).
What are the key properties of N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide?
N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-6-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 127034161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).