N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine

C22H24F3N5O2S — CID 177381689

IUPACN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine
SMILESC[C@@H](Nc1ccnc2cnc(N3CCN(S(C)(=O)=O)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H24F3N5O2S/c1-14(15-4-3-5-16(21(15)23)22(24)25)28-18-6-7-26-19-13-27-20(12-17(18)19)29-8-10-30(11-9-29)33(2,31)32/h3-7,12-14,22H,8-11H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyRCRCRSRUXXJNEG-CQSZACIVSA-N
MW479.53 g/mol
LogP3.96
Rot. Bonds6

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine (PubChem CID 177381689) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine
PubChem CID177381689
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC NameN-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine
SMILESC[C@@H](Nc1ccnc2cnc(N3CCN(S(C)(=O)=O)CC3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C22H24F3N5O2S/c1-14(15-4-3-5-16(21(15)23)22(24)25)28-18-6-7-26-19-13-27-20(12-17(18)19)29-8-10-30(11-9-29)33(2,31)32/h3-7,12-14,22H,8-11H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyRCRCRSRUXXJNEG-CQSZACIVSA-N
XLogP3.96
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine?
The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine (CID 177381689) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine is C[C@@H](Nc1ccnc2cnc(N3CCN(S(C)(=O)=O)CC3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine?
The InChIKey is RCRCRSRUXXJNEG-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-14(15-4-3-5-16(21(15)23)22(24)25)28-18-6-7-26-19-13-27-20(12-17(18)19)29-8-10-30(11-9-29)33(2,31)32/h3-7,12-14,22H,8-11H2,1-2H3,(H,26,28)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine?
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine has a molecular weight of 479.53 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(4-methylsulfonylpiperazin-1-yl)-1,7-naphthyridin-4-amine is sourced from PubChem (CID 177381689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).