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

C22H24F2N4O3S — CID 140871752

IUPACN-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCc1ccc(Nc2cc(CC(=O)C3CC3)nc3c2N=C(C(F)F)C3)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C22H24F2N4O3S/c1-12-4-7-15(19(8-12)28(2)32(3,30)31)26-16-9-14(10-20(29)13-5-6-13)25-17-11-18(22(23)24)27-21(16)17/h4,7-9,13,22H,5-6,10-11H2,1-3H3,(H,25,26)
InChIKeyRCCQVQZGTUZIFH-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.94
Rot. Bonds8

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

N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 140871752) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID140871752
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC NameN-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCc1ccc(Nc2cc(CC(=O)C3CC3)nc3c2N=C(C(F)F)C3)c(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C22H24F2N4O3S/c1-12-4-7-15(19(8-12)28(2)32(3,30)31)26-16-9-14(10-20(29)13-5-6-13)25-17-11-18(22(23)24)27-21(16)17/h4,7-9,13,22H,5-6,10-11H2,1-3H3,(H,25,26)
InChIKeyRCCQVQZGTUZIFH-UHFFFAOYSA-N
XLogP3.94
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide (CID 140871752) is N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide is Cc1ccc(Nc2cc(CC(=O)C3CC3)nc3c2N=C(C(F)F)C3)c(N(C)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is RCCQVQZGTUZIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-12-4-7-15(19(8-12)28(2)32(3,30)31)26-16-9-14(10-20(29)13-5-6-13)25-17-11-18(22(23)24)27-21(16)17/h4,7-9,13,22H,5-6,10-11H2,1-3H3,(H,25,26).
What are the key properties of N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide?
N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 462.52 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(2-cyclopropyl-2-oxoethyl)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 140871752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).