N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

C22H18FN5O3S — CID 138560659

IUPACN-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc(-c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H18FN5O3S/c23-15-2-1-3-17(12-15)32(30,31)28-16-8-6-13(7-9-16)19-18-10-11-24-20(18)26-22(25-19)27-21(29)14-4-5-14/h1-3,6-12,14,28H,4-5H2,(H2,24,25,26,27,29)
InChIKeyIEBFIAXHNGFOSU-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.91
Rot. Bonds6

About N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide

N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (PubChem CID 138560659) has the molecular formula C22H18FN5O3S and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
PubChem CID138560659
Molecular FormulaC22H18FN5O3S
Molecular Weight451.48 g/mol
Exact Mass451.11
IUPAC NameN-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc(-c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C22H18FN5O3S/c23-15-2-1-3-17(12-15)32(30,31)28-16-8-6-13(7-9-16)19-18-10-11-24-20(18)26-22(25-19)27-21(29)14-4-5-14/h1-3,6-12,14,28H,4-5H2,(H2,24,25,26,27,29)
InChIKeyIEBFIAXHNGFOSU-UHFFFAOYSA-N
XLogP3.91
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide (CID 138560659) is N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is O=C(Nc1nc(-c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
The InChIKey is IEBFIAXHNGFOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3S/c23-15-2-1-3-17(12-15)32(30,31)28-16-8-6-13(7-9-16)19-18-10-11-24-20(18)26-22(25-19)27-21(29)14-4-5-14/h1-3,6-12,14,28H,4-5H2,(H2,24,25,26,27,29).
What are the key properties of N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide?
N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide has a molecular weight of 451.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-fluorophenyl)sulfonylamino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).