tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile

C47H50Cl3N9O2 — CID 157235535

IUPACtert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1.N#CC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.N#CC1(c2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C18H16ClN5.C17H21ClN2O2.C12H13ClN2/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17;1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-5,8,12H,6-7,9-10H2,(H,21,22,23);4-7H,8-11H2,1-3H3;1-4,15H,5-8H2
InChIKeyAUOZLQVBVHGVQZ-UHFFFAOYSA-N
MW879.34 g/mol
LogP10.29
Rot. Bonds4

About tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile

tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile (PubChem CID 157235535) has the molecular formula C47H50Cl3N9O2 and a molecular weight of 879.34 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile
PubChem CID157235535
Molecular FormulaC47H50Cl3N9O2
Molecular Weight879.34 g/mol
Exact Mass877.32
IUPAC Nametert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile
SMILESCC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1.N#CC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.N#CC1(c2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C18H16ClN5.C17H21ClN2O2.C12H13ClN2/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17;1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-5,8,12H,6-7,9-10H2,(H,21,22,23);4-7H,8-11H2,1-3H3;1-4,15H,5-8H2
InChIKeyAUOZLQVBVHGVQZ-UHFFFAOYSA-N
XLogP10.29
TPSA157.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.34
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile with MolForge

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Related Compounds

[4-(4-chlorophenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 141404267
methyl 3-[4-[6-(benzylamino)-3-chloro-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 86293961
tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90412827
methyl 3-[4-[6-(benzylamino)-2-pyridinyl]-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90412259
[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl] N-[(4-chloro-2-fluorophenyl)methyl]carbamate
CID 67232281
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68759901
(S)-tert-butyl 2-(4-chlorophenyl)-3-(4-(5-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 68759903
tert-butyl N-[4-(4-chlorophenyl)-5-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-5-oxopentan-2-yl]-N-methylcarbamate
CID 68761599
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68762434
(S)-tert-Butyl 2-(4-chlorophenyl)-3-(4-(5-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 68762435
tert-butyl N-[2-(4-chlorophenyl)-3-[4-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]-N-propan-2-ylcarbamate
CID 68783512
tert-butyl (2S)-2-(4-chlorophenyl)-3-(4-(5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl)-3-oxopropyl(isopropyl)carbamate
CID 86649340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile (CID 157235535) is tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile is CC(C)(C)OC(=O)N1CCC(C#N)(c2ccc(Cl)cc2)CC1.N#CC1(c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.N#CC1(c2ccc(Cl)cc2)CCNCC1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile?
The InChIKey is AUOZLQVBVHGVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5.C17H21ClN2O2.C12H13ClN2/c19-14-3-1-13(2-4-14)18(11-20)6-9-24(10-7-18)17-15-5-8-21-16(15)22-12-23-17;1-16(2,3)22-15(21)20-10-8-17(12-19,9-11-20)13-4-6-14(18)7-5-13;13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-5,8,12H,6-7,9-10H2,(H,21,22,23);4-7H,8-11H2,1-3H3;1-4,15H,5-8H2.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile?
tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile has a molecular weight of 879.34 g/mol, XLogP of 10.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-4-cyanopiperidine-1-carboxylate;4-(4-chlorophenyl)piperidine-4-carbonitrile;4-(4-chlorophenyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonitrile is sourced from PubChem (CID 157235535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).