1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

C25H23F3N6O — CID 67986346

IUPAC1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N6O/c26-25(27,28)20-8-1-2-9-21(20)33-24(35)32-18-7-3-5-16(13-18)17-6-4-12-34(14-17)23-19-10-11-29-22(19)30-15-31-23/h1-3,5,7-11,13,15,17H,4,6,12,14H2,(H,29,30,31)(H2,32,33,35)
InChIKeyQEYWDPAMQNDXPO-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.00
Rot. Bonds4

About 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea

1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 67986346) has the molecular formula C25H23F3N6O and a molecular weight of 480.49 g/mol. Its IUPAC name is 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID67986346
Molecular FormulaC25H23F3N6O
Molecular Weight480.49 g/mol
Exact Mass480.19
IUPAC Name1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C25H23F3N6O/c26-25(27,28)20-8-1-2-9-21(20)33-24(35)32-18-7-3-5-16(13-18)17-6-4-12-34(14-17)23-19-10-11-29-22(19)30-15-31-23/h1-3,5,7-11,13,15,17H,4,6,12,14H2,(H,29,30,31)(H2,32,33,35)
InChIKeyQEYWDPAMQNDXPO-UHFFFAOYSA-N
XLogP6.00
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 67986346) is 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is QEYWDPAMQNDXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O/c26-25(27,28)20-8-1-2-9-21(20)33-24(35)32-18-7-3-5-16(13-18)17-6-4-12-34(14-17)23-19-10-11-29-22(19)30-15-31-23/h1-3,5,7-11,13,15,17H,4,6,12,14H2,(H,29,30,31)(H2,32,33,35).
What are the key properties of 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 480.49 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 67986346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).