N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

C24H27F2N5O3S — CID 140871694

IUPACN-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(N2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2)S(C)(=O)=O
InChIInChI=1S/C24H27F2N5O3S/c1-30(35(2,33)34)21-12-16(31-8-3-9-31)6-7-17(21)28-18-10-15(11-22(32)14-4-5-14)27-19-13-20(24(25)26)29-23(18)19/h6-7,10,12,14,24H,3-5,8-9,11,13H2,1-2H3,(H,27,28)
InChIKeyJBTZONXJICOYGL-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.85
Rot. Bonds9

About N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 140871694) has the molecular formula C24H27F2N5O3S and a molecular weight of 503.58 g/mol. Its IUPAC name is N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID140871694
Molecular FormulaC24H27F2N5O3S
Molecular Weight503.58 g/mol
Exact Mass503.18
IUPAC NameN-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(N2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2)S(C)(=O)=O
InChIInChI=1S/C24H27F2N5O3S/c1-30(35(2,33)34)21-12-16(31-8-3-9-31)6-7-17(21)28-18-10-15(11-22(32)14-4-5-14)27-19-13-20(24(25)26)29-23(18)19/h6-7,10,12,14,24H,3-5,8-9,11,13H2,1-2H3,(H,27,28)
InChIKeyJBTZONXJICOYGL-UHFFFAOYSA-N
XLogP3.85
TPSA94.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 140871694) is N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1cc(N2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2)S(C)(=O)=O.
What is the InChIKey of N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is JBTZONXJICOYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O3S/c1-30(35(2,33)34)21-12-16(31-8-3-9-31)6-7-17(21)28-18-10-15(11-22(32)14-4-5-14)27-19-13-20(24(25)26)29-23(18)19/h6-7,10,12,14,24H,3-5,8-9,11,13H2,1-2H3,(H,27,28).
What are the key properties of N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 503.58 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azetidin-1-yl)-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 140871694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).