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

C24H18F3N5O4 — CID 90684015

IUPACN-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
SMILESCC1(n2cc(C(=O)c3cncc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)c3cncnc32)COC1
InChIInChI=1S/C24H18F3N5O4/c1-23(11-35-12-23)32-10-19(18-9-29-13-30-21(18)32)20(33)15-5-16(8-28-7-15)31-22(34)14-3-2-4-17(6-14)36-24(25,26)27/h2-10,13H,11-12H2,1H3,(H,31,34)
InChIKeyUHGQUJUINYEBNZ-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.95
Rot. Bonds6

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

N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide (PubChem CID 90684015) has the molecular formula C24H18F3N5O4 and a molecular weight of 497.43 g/mol. Its IUPAC name is N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
PubChem CID90684015
Molecular FormulaC24H18F3N5O4
Molecular Weight497.43 g/mol
Exact Mass497.13
IUPAC NameN-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide
SMILESCC1(n2cc(C(=O)c3cncc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)c3cncnc32)COC1
InChIInChI=1S/C24H18F3N5O4/c1-23(11-35-12-23)32-10-19(18-9-29-13-30-21(18)32)20(33)15-5-16(8-28-7-15)31-22(34)14-3-2-4-17(6-14)36-24(25,26)27/h2-10,13H,11-12H2,1H3,(H,31,34)
InChIKeyUHGQUJUINYEBNZ-UHFFFAOYSA-N
XLogP3.95
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide (CID 90684015) is N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide is CC1(n2cc(C(=O)c3cncc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)c3cncnc32)COC1.
What is the InChIKey of N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is UHGQUJUINYEBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O4/c1-23(11-35-12-23)32-10-19(18-9-29-13-30-21(18)32)20(33)15-5-16(8-28-7-15)31-22(34)14-3-2-4-17(6-14)36-24(25,26)27/h2-10,13H,11-12H2,1H3,(H,31,34).
What are the key properties of N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide?
N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 497.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[7-(3-methyloxetan-3-yl)pyrrolo[2,3-d]pyrimidine-5-carbonyl]-3-pyridinyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 90684015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).