4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

C20H21F3N6O2 — CID 45141816

IUPAC4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H21F3N6O2/c21-20(22,23)31-14-3-1-13(2-4-14)11-26-18(30)19(24)6-9-29(10-7-19)17-15-5-8-25-16(15)27-12-28-17/h1-5,8,12H,6-7,9-11,24H2,(H,26,30)(H,25,27,28)
InChIKeyIFQJDQNRVCHTQH-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.47
Rot. Bonds5

About 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 45141816) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID45141816
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H21F3N6O2/c21-20(22,23)31-14-3-1-13(2-4-14)11-26-18(30)19(24)6-9-29(10-7-19)17-15-5-8-25-16(15)27-12-28-17/h1-5,8,12H,6-7,9-11,24H2,(H,26,30)(H,25,27,28)
InChIKeyIFQJDQNRVCHTQH-UHFFFAOYSA-N
XLogP2.47
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 45141816) is 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is NC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is IFQJDQNRVCHTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c21-20(22,23)31-14-3-1-13(2-4-14)11-26-18(30)19(24)6-9-29(10-7-19)17-15-5-8-25-16(15)27-12-28-17/h1-5,8,12H,6-7,9-11,24H2,(H,26,30)(H,25,27,28).
What are the key properties of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 45141816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).