N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

C21H18ClF2N5O2S — CID 147282483

IUPACN-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
SMILESCc1ccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)nn1
InChIInChI=1S/C21H18ClF2N5O2S/c1-11-3-5-13(29-28-11)8-14-9-16(20-17(25-14)10-18(27-20)21(23)24)26-15-6-4-12(22)7-19(15)32(2,30)31/h3-7,9,21H,8,10H2,1-2H3,(H,25,26)
InChIKeyCSOUKLMKPSZXLQ-UHFFFAOYSA-N
MW477.92 g/mol
LogP4.47
Rot. Bonds6

About N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine

N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (PubChem CID 147282483) has the molecular formula C21H18ClF2N5O2S and a molecular weight of 477.92 g/mol. Its IUPAC name is N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
PubChem CID147282483
Molecular FormulaC21H18ClF2N5O2S
Molecular Weight477.92 g/mol
Exact Mass477.08
IUPAC NameN-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
SMILESCc1ccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)nn1
InChIInChI=1S/C21H18ClF2N5O2S/c1-11-3-5-13(29-28-11)8-14-9-16(20-17(25-14)10-18(27-20)21(23)24)26-15-6-4-12(22)7-19(15)32(2,30)31/h3-7,9,21H,8,10H2,1-2H3,(H,25,26)
InChIKeyCSOUKLMKPSZXLQ-UHFFFAOYSA-N
XLogP4.47
TPSA97.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The IUPAC name of N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine (CID 147282483) is N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine.
What is the SMILES notation for N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The canonical SMILES for N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is Cc1ccc(Cc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(n2)CC(C(F)F)=N3)nn1.
What is the InChIKey of N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
The InChIKey is CSOUKLMKPSZXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O2S/c1-11-3-5-13(29-28-11)8-14-9-16(20-17(25-14)10-18(27-20)21(23)24)26-15-6-4-12(22)7-19(15)32(2,30)31/h3-7,9,21H,8,10H2,1-2H3,(H,25,26).
What are the key properties of N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine?
N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine has a molecular weight of 477.92 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylsulfonylphenyl)-2-(difluoromethyl)-5-[(6-methylpyridazin-3-yl)methyl]-3H-pyrrolo[3,2-b]pyridin-7-amine is sourced from PubChem (CID 147282483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).