1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide

C21H21F3N6O3 — CID 42634043

IUPAC1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide
SMILESCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C21H21F3N6O3/c1-29-16(20(32)30-8-6-12(7-9-30)17(25)31)10-15-18(26-11-27-19(15)29)28-13-2-4-14(5-3-13)33-21(22,23)24/h2-5,10-12H,6-9H2,1H3,(H2,25,31)(H,26,27,28)
InChIKeyFYSYHFPSHYVHFV-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.95
Rot. Bonds5

About 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide

1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide (PubChem CID 42634043) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide
PubChem CID42634043
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide
SMILESCn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21
InChIInChI=1S/C21H21F3N6O3/c1-29-16(20(32)30-8-6-12(7-9-30)17(25)31)10-15-18(26-11-27-19(15)29)28-13-2-4-14(5-3-13)33-21(22,23)24/h2-5,10-12H,6-9H2,1H3,(H2,25,31)(H,26,27,28)
InChIKeyFYSYHFPSHYVHFV-UHFFFAOYSA-N
XLogP2.95
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide (CID 42634043) is 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide is Cn1c(C(=O)N2CCC(C(N)=O)CC2)cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.
What is the InChIKey of 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide?
The InChIKey is FYSYHFPSHYVHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-29-16(20(32)30-8-6-12(7-9-30)17(25)31)10-15-18(26-11-27-19(15)29)28-13-2-4-14(5-3-13)33-21(22,23)24/h2-5,10-12H,6-9H2,1H3,(H2,25,31)(H,26,27,28).
What are the key properties of 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide?
1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidine-6-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 42634043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).