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

C25H23F2N5O2S — CID 90412131

IUPACN-[(2,6-difluorophenyl)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(-c4cccc(NCc5c(F)cccc5F)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H23F2N5O2S/c1-35(33,34)32-12-9-16(10-13-32)23-14-18-17(8-11-28-25(18)31-23)22-6-3-7-24(30-22)29-15-19-20(26)4-2-5-21(19)27/h2-9,11,14H,10,12-13,15H2,1H3,(H,28,31)(H,29,30)
InChIKeyOPMGBDGCPBMQAD-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.56
Rot. Bonds6

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

N-[(2,6-difluorophenyl)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 90412131) has the molecular formula C25H23F2N5O2S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)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 NameN-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID90412131
Molecular FormulaC25H23F2N5O2S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC NameN-[(2,6-difluorophenyl)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(-c4cccc(NCc5c(F)cccc5F)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H23F2N5O2S/c1-35(33,34)32-12-9-16(10-13-32)23-14-18-17(8-11-28-25(18)31-23)22-6-3-7-24(30-22)29-15-19-20(26)4-2-5-21(19)27/h2-9,11,14H,10,12-13,15H2,1H3,(H,28,31)(H,29,30)
InChIKeyOPMGBDGCPBMQAD-UHFFFAOYSA-N
XLogP4.56
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)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 N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (CID 90412131) is N-[(2,6-difluorophenyl)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 N-[(2,6-difluorophenyl)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 N-[(2,6-difluorophenyl)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(-c4cccc(NCc5c(F)cccc5F)n4)ccnc3[nH]2)CC1.
What is the InChIKey of N-[(2,6-difluorophenyl)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 OPMGBDGCPBMQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O2S/c1-35(33,34)32-12-9-16(10-13-32)23-14-18-17(8-11-28-25(18)31-23)22-6-3-7-24(30-22)29-15-19-20(26)4-2-5-21(19)27/h2-9,11,14H,10,12-13,15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-6-[2-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
N-[(2,6-difluorophenyl)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 495.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)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 90412131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).