3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine

C25H22F3N5O2S — CID 90412077

IUPAC3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCS(=O)(=O)N1CC=C(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C25H22F3N5O2S/c1-36(34,35)33-9-6-16(7-10-33)22-12-19-18(5-8-29-24(19)31-22)23-20(27)13-21(28)25(32-23)30-14-15-3-2-4-17(26)11-15/h2-6,8,11-13H,7,9-10,14H2,1H3,(H,29,31)(H,30,32)
InChIKeyFIOVYWSHCDDIAT-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.70
Rot. Bonds6

About 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine

3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (PubChem CID 90412077) has the molecular formula C25H22F3N5O2S and a molecular weight of 513.55 g/mol. Its IUPAC name is 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID90412077
Molecular FormulaC25H22F3N5O2S
Molecular Weight513.55 g/mol
Exact Mass513.14
IUPAC Name3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCS(=O)(=O)N1CC=C(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1
InChIInChI=1S/C25H22F3N5O2S/c1-36(34,35)33-9-6-16(7-10-33)22-12-19-18(5-8-29-24(19)31-22)23-20(27)13-21(28)25(32-23)30-14-15-3-2-4-17(26)11-15/h2-6,8,11-13H,7,9-10,14H2,1H3,(H,29,31)(H,30,32)
InChIKeyFIOVYWSHCDDIAT-UHFFFAOYSA-N
XLogP4.70
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The IUPAC name of 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (CID 90412077) is 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.
What is the SMILES notation for 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The canonical SMILES for 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is CS(=O)(=O)N1CC=C(c2cc3c(-c4nc(NCc5cccc(F)c5)c(F)cc4F)ccnc3[nH]2)CC1.
What is the InChIKey of 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The InChIKey is FIOVYWSHCDDIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O2S/c1-36(34,35)33-9-6-16(7-10-33)22-12-19-18(5-8-29-24(19)31-22)23-20(27)13-21(28)25(32-23)30-14-15-3-2-4-17(26)11-15/h2-6,8,11-13H,7,9-10,14H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine has a molecular weight of 513.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(3-fluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is sourced from PubChem (CID 90412077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).