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

C25H24F2N6O2 — CID 67986363

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C25H24F2N6O2/c26-24(27)35-21-9-2-1-8-20(21)32-25(34)31-18-7-3-5-16(13-18)17-6-4-12-33(14-17)23-19-10-11-28-22(19)29-15-30-23/h1-3,5,7-11,13,15,17,24H,4,6,12,14H2,(H,28,29,30)(H2,31,32,34)
InChIKeyNPXUGZNYUZJNNT-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.59
Rot. Bonds6

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

1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986363) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986363
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
SMILESO=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1OC(F)F
InChIInChI=1S/C25H24F2N6O2/c26-24(27)35-21-9-2-1-8-20(21)32-25(34)31-18-7-3-5-16(13-18)17-6-4-12-33(14-17)23-19-10-11-28-22(19)29-15-30-23/h1-3,5,7-11,13,15,17,24H,4,6,12,14H2,(H,28,29,30)(H2,31,32,34)
InChIKeyNPXUGZNYUZJNNT-UHFFFAOYSA-N
XLogP5.59
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986363) is 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is NPXUGZNYUZJNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c26-24(27)35-21-9-2-1-8-20(21)32-25(34)31-18-7-3-5-16(13-18)17-6-4-12-33(14-17)23-19-10-11-28-22(19)29-15-30-23/h1-3,5,7-11,13,15,17,24H,4,6,12,14H2,(H,28,29,30)(H2,31,32,34).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 478.50 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).