N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride

C33H31ClF4N6O4S — CID 135326941

IUPACN-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride
SMILESCc1ccc2c(NS(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
InChIInChI=1S/C33H30F4N6O4S.ClH/c1-20-6-11-24-25(12-13-27(34)29(24)43-48(44,45)19-21-7-9-23(10-8-21)47-33(35,36)37)30(20)46-31-26(5-3-16-39-31)28-14-17-40-32(42-28)41-22-4-2-15-38-18-22;/h3,5-14,16-17,22,38,43H,2,4,15,18-19H2,1H3,(H,40,41,42);1H/t22-;/m0./s1
InChIKeyKVBKXKXHEMDLIV-FTBISJDPSA-N
MW719.16 g/mol
LogP7.36
Rot. Bonds10

About N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride

N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride (PubChem CID 135326941) has the molecular formula C33H31ClF4N6O4S and a molecular weight of 719.16 g/mol. Its IUPAC name is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride
PubChem CID135326941
Molecular FormulaC33H31ClF4N6O4S
Molecular Weight719.16 g/mol
Exact Mass718.18
IUPAC NameN-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride
SMILESCc1ccc2c(NS(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl
InChIInChI=1S/C33H30F4N6O4S.ClH/c1-20-6-11-24-25(12-13-27(34)29(24)43-48(44,45)19-21-7-9-23(10-8-21)47-33(35,36)37)30(20)46-31-26(5-3-16-39-31)28-14-17-40-32(42-28)41-22-4-2-15-38-18-22;/h3,5-14,16-17,22,38,43H,2,4,15,18-19H2,1H3,(H,40,41,42);1H/t22-;/m0./s1
InChIKeyKVBKXKXHEMDLIV-FTBISJDPSA-N
XLogP7.36
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.16
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride (CID 135326941) is N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride is Cc1ccc2c(NS(=O)(=O)Cc3ccc(OC(F)(F)F)cc3)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1.Cl.
What is the InChIKey of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride?
The InChIKey is KVBKXKXHEMDLIV-FTBISJDPSA-N. The full InChI is InChI=1S/C33H30F4N6O4S.ClH/c1-20-6-11-24-25(12-13-27(34)29(24)43-48(44,45)19-21-7-9-23(10-8-21)47-33(35,36)37)30(20)46-31-26(5-3-16-39-31)28-14-17-40-32(42-28)41-22-4-2-15-38-18-22;/h3,5-14,16-17,22,38,43H,2,4,15,18-19H2,1H3,(H,40,41,42);1H/t22-;/m0./s1.
What are the key properties of N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride?
N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride has a molecular weight of 719.16 g/mol, XLogP of 7.36, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-6-methyl-5-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 135326941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).