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

C39H42ClF3N12O3 — CID 68839359

IUPAC4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-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.NC1(C(=O)NCc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H21F3N6O2.C19H21ClN6O/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;20-15-4-2-1-3-13(15)11-23-18(27)19(21)6-9-26(10-7-19)17-14-5-8-22-16(14)24-12-25-17/h1-5,8,12H,6-7,9-11,24H2,(H,26,30)(H,25,27,28);1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
InChIKeyHCUQNGSVFWTXSW-UHFFFAOYSA-N
MW819.29 g/mol
LogP4.70
Rot. Bonds9

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

4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 68839359) has the molecular formula C39H42ClF3N12O3 and a molecular weight of 819.29 g/mol. Its IUPAC name is 4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID68839359
Molecular FormulaC39H42ClF3N12O3
Molecular Weight819.29 g/mol
Exact Mass818.31
IUPAC Name4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-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.NC1(C(=O)NCc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C20H21F3N6O2.C19H21ClN6O/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;20-15-4-2-1-3-13(15)11-23-18(27)19(21)6-9-26(10-7-19)17-14-5-8-22-16(14)24-12-25-17/h1-5,8,12H,6-7,9-11,24H2,(H,26,30)(H,25,27,28);1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
InChIKeyHCUQNGSVFWTXSW-UHFFFAOYSA-N
XLogP4.70
TPSA209.09 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.29
LogP ≤ 54.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;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-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 68839359) is 4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;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-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;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-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;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.NC1(C(=O)NCc2ccccc2Cl)CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is HCUQNGSVFWTXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C19H21ClN6O/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;20-15-4-2-1-3-13(15)11-23-18(27)19(21)6-9-26(10-7-19)17-14-5-8-22-16(14)24-12-25-17/h1-5,8,12H,6-7,9-11,24H2,(H,26,30)(H,25,27,28);1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25).
What are the key properties of 4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)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 819.29 g/mol, XLogP of 4.70, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 68839359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).