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

C20H21F3N6O — CID 45141815

IUPAC4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2ccc(C(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)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)
InChIKeyFUXUDBYFXDFVBL-UHFFFAOYSA-N
MW418.42 g/mol
LogP2.59
Rot. Bonds4

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

4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 45141815) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID45141815
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
SMILESNC1(C(=O)NCc2ccc(C(F)(F)F)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)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)
InChIKeyFUXUDBYFXDFVBL-UHFFFAOYSA-N
XLogP2.59
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide (CID 45141815) is 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is NC1(C(=O)NCc2ccc(C(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-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is FUXUDBYFXDFVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)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-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide?
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 45141815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).