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

C28H30FN7O — CID 67986340

IUPAC1-[2-[(3R)-3-fluoropyrrolidin-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)Nc1ccccc1N1CC[C@@H](F)C1
InChIInChI=1S/C28H30FN7O/c29-21-11-14-35(17-21)25-9-2-1-8-24(25)34-28(37)33-22-7-3-5-19(15-22)20-6-4-13-36(16-20)27-23-10-12-30-26(23)31-18-32-27/h1-3,5,7-10,12,15,18,20-21H,4,6,11,13-14,16-17H2,(H,30,31,32)(H2,33,34,37)/t20?,21-/m1/s1
InChIKeyKPXYUJVGTYKNFO-BPGUCPLFSA-N
MW499.59 g/mol
LogP5.53
Rot. Bonds5

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

1-[2-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (PubChem CID 67986340) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is 1-[2-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
PubChem CID67986340
Molecular FormulaC28H30FN7O
Molecular Weight499.59 g/mol
Exact Mass499.25
IUPAC Name1-[2-[(3R)-3-fluoropyrrolidin-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)Nc1ccccc1N1CC[C@@H](F)C1
InChIInChI=1S/C28H30FN7O/c29-21-11-14-35(17-21)25-9-2-1-8-24(25)34-28(37)33-22-7-3-5-19(15-22)20-6-4-13-36(16-20)27-23-10-12-30-26(23)31-18-32-27/h1-3,5,7-10,12,15,18,20-21H,4,6,11,13-14,16-17H2,(H,30,31,32)(H2,33,34,37)/t20?,21-/m1/s1
InChIKeyKPXYUJVGTYKNFO-BPGUCPLFSA-N
XLogP5.53
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea (CID 67986340) is 1-[2-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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-[(3R)-3-fluoropyrrolidin-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)Nc1ccccc1N1CC[C@@H](F)C1.
What is the InChIKey of 1-[2-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
The InChIKey is KPXYUJVGTYKNFO-BPGUCPLFSA-N. The full InChI is InChI=1S/C28H30FN7O/c29-21-11-14-35(17-21)25-9-2-1-8-24(25)34-28(37)33-22-7-3-5-19(15-22)20-6-4-13-36(16-20)27-23-10-12-30-26(23)31-18-32-27/h1-3,5,7-10,12,15,18,20-21H,4,6,11,13-14,16-17H2,(H,30,31,32)(H2,33,34,37)/t20?,21-/m1/s1.
What are the key properties of 1-[2-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea?
1-[2-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea has a molecular weight of 499.59 g/mol, XLogP of 5.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea is sourced from PubChem (CID 67986340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).