N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide

C19H18F3N5O3S — CID 154633564

IUPACN-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide
SMILESO=CN(c1nc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C19H18F3N5O3S/c20-19(21,22)8-10-31(29,30)26-13-3-1-12(2-4-13)16-15-7-9-23-17(15)25-18(24-16)27(11-28)14-5-6-14/h1-4,7,9,11,14,26H,5-6,8,10H2,(H,23,24,25)
InChIKeyAETDYWJNSOEEKY-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.44
Rot. Bonds8

About N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide

N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide (PubChem CID 154633564) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide
PubChem CID154633564
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC NameN-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide
SMILESO=CN(c1nc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)cc2)c2cc[nH]c2n1)C1CC1
InChIInChI=1S/C19H18F3N5O3S/c20-19(21,22)8-10-31(29,30)26-13-3-1-12(2-4-13)16-15-7-9-23-17(15)25-18(24-16)27(11-28)14-5-6-14/h1-4,7,9,11,14,26H,5-6,8,10H2,(H,23,24,25)
InChIKeyAETDYWJNSOEEKY-UHFFFAOYSA-N
XLogP3.44
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-[4-[4-(3-fluoropropylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633549
N-cyclopropyl-N-[4-[4-(difluoromethylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633710
N-cyclopropyl-N-[4-[4-(methylsulfamoylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633515
2-[4-[6-[cyclopropyl(formyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 154633765
N-cyclopropyl-N-[4-[4-[[4-(tetrazol-1-yl)phenyl]sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633351
3,3,3-trifluoro-N-[4-(piperazin-1-ylmethyl)phenyl]propane-1-sulfonamide
CID 172894939
3,3,3-trifluoro-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)propane-1-sulfonamide
CID 122284159
N-cyclopropyl-N-[4-[4-[2-(4-ethylsulfonylpiperazin-1-yl)-2-oxoethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633743
N-cyclopropyl-N-[4-[4-[2-oxo-2-(4-propylsulfonylpiperazin-1-yl)ethyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633394
N-cyclopropyl-N-[4-[1-(1,2-thiazol-5-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633841
N-[2-(dimethylamino)pyrimidin-5-yl]-3,3,3-trifluoropropane-1-sulfonamide
CID 122298116
N-cyclopropyl-N-[4-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]formamide
CID 154633861

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide?
The IUPAC name of N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide (CID 154633564) is N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide.
What is the SMILES notation for N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide?
The canonical SMILES for N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide is O=CN(c1nc(-c2ccc(NS(=O)(=O)CCC(F)(F)F)cc2)c2cc[nH]c2n1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide?
The InChIKey is AETDYWJNSOEEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c20-19(21,22)8-10-31(29,30)26-13-3-1-12(2-4-13)16-15-7-9-23-17(15)25-18(24-16)27(11-28)14-5-6-14/h1-4,7,9,11,14,26H,5-6,8,10H2,(H,23,24,25).
What are the key properties of N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide?
N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide has a molecular weight of 453.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-[4-(3,3,3-trifluoropropylsulfonylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]formamide is sourced from PubChem (CID 154633564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).