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

C28H29F2N7O — CID 67986344

IUPAC1-[2-(3,3-difluoropyrrolidin-1-yl)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)Nc1ccccc1N1CCC(F)(F)C1
InChIInChI=1S/C28H29F2N7O/c29-28(30)11-14-37(17-28)24-9-2-1-8-23(24)35-27(38)34-21-7-3-5-19(15-21)20-6-4-13-36(16-20)26-22-10-12-31-25(22)32-18-33-26/h1-3,5,7-10,12,15,18,20H,4,6,11,13-14,16-17H2,(H,31,32,33)(H2,34,35,38)
InChIKeyCPROOEPOTUQFAE-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.83
Rot. Bonds5

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

1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986344) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986344
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name1-[2-(3,3-difluoropyrrolidin-1-yl)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)Nc1ccccc1N1CCC(F)(F)C1
InChIInChI=1S/C28H29F2N7O/c29-28(30)11-14-37(17-28)24-9-2-1-8-23(24)35-27(38)34-21-7-3-5-19(15-21)20-6-4-13-36(16-20)26-22-10-12-31-25(22)32-18-33-26/h1-3,5,7-10,12,15,18,20H,4,6,11,13-14,16-17H2,(H,31,32,33)(H2,34,35,38)
InChIKeyCPROOEPOTUQFAE-UHFFFAOYSA-N
XLogP5.83
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986344) is 1-[2-(3,3-difluoropyrrolidin-1-yl)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-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-(3,3-difluoropyrrolidin-1-yl)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)Nc1ccccc1N1CCC(F)(F)C1.
What is the InChIKey of 1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is CPROOEPOTUQFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c29-28(30)11-14-37(17-28)24-9-2-1-8-23(24)35-27(38)34-21-7-3-5-19(15-21)20-6-4-13-36(16-20)26-22-10-12-31-25(22)32-18-33-26/h1-3,5,7-10,12,15,18,20H,4,6,11,13-14,16-17H2,(H,31,32,33)(H2,34,35,38).
What are the key properties of 1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 517.58 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluoropyrrolidin-1-yl)phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).