N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

C28H29FN6O3 — CID 91064890

IUPACN-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C28H29FN6O3/c1-19(36)30-13-16-35(26-24-9-12-31-25(24)32-18-33-26)23-4-2-3-20(17-23)27(37)34-14-10-28(38,11-15-34)21-5-7-22(29)8-6-21/h2-9,12,17-18,38H,10-11,13-16H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyXYXZEQLOTBTVDJ-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.49
Rot. Bonds7

About N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide

N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (PubChem CID 91064890) has the molecular formula C28H29FN6O3 and a molecular weight of 516.58 g/mol. Its IUPAC name is N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
PubChem CID91064890
Molecular FormulaC28H29FN6O3
Molecular Weight516.58 g/mol
Exact Mass516.23
IUPAC NameN-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide
SMILESCC(=O)NCCN(c1cccc(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)c1)c1ncnc2[nH]ccc12
InChIInChI=1S/C28H29FN6O3/c1-19(36)30-13-16-35(26-24-9-12-31-25(24)32-18-33-26)23-4-2-3-20(17-23)27(37)34-14-10-28(38,11-15-34)21-5-7-22(29)8-6-21/h2-9,12,17-18,38H,10-11,13-16H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyXYXZEQLOTBTVDJ-UHFFFAOYSA-N
XLogP3.49
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082
ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
US10793575, Example 19
CID 139529633
US10793575, Example 71
CID 139529657
4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 145962765
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189174
2-fluoro-N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
CID 155527082
4-cyclopropyl-N-[5-fluoro-2-methyl-3-[5-(1-prop-2-enoylpiperidin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
CID 162644901
(S)-N-(3-(isopropylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187799

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The IUPAC name of N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide (CID 91064890) is N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The canonical SMILES for N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is CC(=O)NCCN(c1cccc(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)c1)c1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
The InChIKey is XYXZEQLOTBTVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-19(36)30-13-16-35(26-24-9-12-31-25(24)32-18-33-26)23-4-2-3-20(17-23)27(37)34-14-10-28(38,11-15-34)21-5-7-22(29)8-6-21/h2-9,12,17-18,38H,10-11,13-16H2,1H3,(H,30,36)(H,31,32,33).
What are the key properties of N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide?
N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide has a molecular weight of 516.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)anilino]ethyl]acetamide is sourced from PubChem (CID 91064890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).