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

C24H28N4O3S — CID 158577984

IUPACN-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCC1=Nc2c(Nc3ccc(C4CC4)cc3N(C)S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C24H28N4O3S/c1-14-10-20-24(25-14)21(12-18(26-20)13-23(29)16-6-7-16)27-19-9-8-17(15-4-5-15)11-22(19)28(2)32(3,30)31/h8-9,11-12,15-16H,4-7,10,13H2,1-3H3,(H,26,27)
InChIKeyMQEMPXPIHVZENO-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.27
Rot. Bonds8

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

N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 158577984) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID158577984
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCC1=Nc2c(Nc3ccc(C4CC4)cc3N(C)S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C24H28N4O3S/c1-14-10-20-24(25-14)21(12-18(26-20)13-23(29)16-6-7-16)27-19-9-8-17(15-4-5-15)11-22(19)28(2)32(3,30)31/h8-9,11-12,15-16H,4-7,10,13H2,1-3H3,(H,26,27)
InChIKeyMQEMPXPIHVZENO-UHFFFAOYSA-N
XLogP4.27
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 158577984) is N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is CC1=Nc2c(Nc3ccc(C4CC4)cc3N(C)S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.
What is the InChIKey of N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is MQEMPXPIHVZENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-14-10-20-24(25-14)21(12-18(26-20)13-23(29)16-6-7-16)27-19-9-8-17(15-4-5-15)11-22(19)28(2)32(3,30)31/h8-9,11-12,15-16H,4-7,10,13H2,1-3H3,(H,26,27).
What are the key properties of N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 452.58 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158577984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).