[1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate

C19H16BrFN6O2 — CID 175339034

IUPAC[1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate
SMILESN#Cc1nc(N2CCC(OC(N)=O)(c3ccccc3F)CC2)nc2[nH]cc(Br)c12
InChIInChI=1S/C19H16BrFN6O2/c20-12-10-24-16-15(12)14(9-22)25-18(26-16)27-7-5-19(6-8-27,29-17(23)28)11-3-1-2-4-13(11)21/h1-4,10H,5-8H2,(H2,23,28)(H,24,25,26)
InChIKeyDOKQUXWYPIDWHD-UHFFFAOYSA-N
MW459.28 g/mol
LogP3.32
Rot. Bonds3

About [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate

[1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate (PubChem CID 175339034) has the molecular formula C19H16BrFN6O2 and a molecular weight of 459.28 g/mol. Its IUPAC name is [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate.

Molecular Properties

Compound Name[1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate
PubChem CID175339034
Molecular FormulaC19H16BrFN6O2
Molecular Weight459.28 g/mol
Exact Mass458.05
IUPAC Name[1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate
SMILESN#Cc1nc(N2CCC(OC(N)=O)(c3ccccc3F)CC2)nc2[nH]cc(Br)c12
InChIInChI=1S/C19H16BrFN6O2/c20-12-10-24-16-15(12)14(9-22)25-18(26-16)27-7-5-19(6-8-27,29-17(23)28)11-3-1-2-4-13(11)21/h1-4,10H,5-8H2,(H2,23,28)(H,24,25,26)
InChIKeyDOKQUXWYPIDWHD-UHFFFAOYSA-N
XLogP3.32
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate?
The IUPAC name of [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate (CID 175339034) is [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate.
What is the SMILES notation for [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate?
The canonical SMILES for [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate is N#Cc1nc(N2CCC(OC(N)=O)(c3ccccc3F)CC2)nc2[nH]cc(Br)c12.
What is the InChIKey of [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate?
The InChIKey is DOKQUXWYPIDWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6O2/c20-12-10-24-16-15(12)14(9-22)25-18(26-16)27-7-5-19(6-8-27,29-17(23)28)11-3-1-2-4-13(11)21/h1-4,10H,5-8H2,(H2,23,28)(H,24,25,26).
What are the key properties of [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate?
[1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate has a molecular weight of 459.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl)-4-(2-fluorophenyl)piperidin-4-yl] carbamate is sourced from PubChem (CID 175339034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).