3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide

C30H32F4N6O3S — CID 135326594

IUPAC3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide
SMILESCc1ccc2c(NS(=O)(=O)CCC(C)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1
InChIInChI=1S/C30H32F4N6O3S/c1-18-6-7-20-21(8-9-23(31)25(20)40-44(41,42)14-11-30(3,33)34)26(18)43-27-22(5-4-12-36-27)24-10-13-37-28(39-24)38-19-15-29(2,32)17-35-16-19/h4-10,12-13,19,35,40H,11,14-17H2,1-3H3,(H,37,38,39)/t19-,29-/m0/s1
InChIKeyQWDRNLDBIXKEPB-SLQAJWMNSA-N
MW632.68 g/mol
LogP6.22
Rot. Bonds10

About 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide

3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide (PubChem CID 135326594) has the molecular formula C30H32F4N6O3S and a molecular weight of 632.68 g/mol. Its IUPAC name is 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide.

Molecular Properties

Compound Name3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide
PubChem CID135326594
Molecular FormulaC30H32F4N6O3S
Molecular Weight632.68 g/mol
Exact Mass632.22
IUPAC Name3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide
SMILESCc1ccc2c(NS(=O)(=O)CCC(C)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1
InChIInChI=1S/C30H32F4N6O3S/c1-18-6-7-20-21(8-9-23(31)25(20)40-44(41,42)14-11-30(3,33)34)26(18)43-27-22(5-4-12-36-27)24-10-13-37-28(39-24)38-19-15-29(2,32)17-35-16-19/h4-10,12-13,19,35,40H,11,14-17H2,1-3H3,(H,37,38,39)/t19-,29-/m0/s1
InChIKeyQWDRNLDBIXKEPB-SLQAJWMNSA-N
XLogP6.22
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide?
The IUPAC name of 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide (CID 135326594) is 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide.
What is the SMILES notation for 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide?
The canonical SMILES for 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide is Cc1ccc2c(NS(=O)(=O)CCC(C)(F)F)c(F)ccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@](C)(F)C2)n1.
What is the InChIKey of 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide?
The InChIKey is QWDRNLDBIXKEPB-SLQAJWMNSA-N. The full InChI is InChI=1S/C30H32F4N6O3S/c1-18-6-7-20-21(8-9-23(31)25(20)40-44(41,42)14-11-30(3,33)34)26(18)43-27-22(5-4-12-36-27)24-10-13-37-28(39-24)38-19-15-29(2,32)17-35-16-19/h4-10,12-13,19,35,40H,11,14-17H2,1-3H3,(H,37,38,39)/t19-,29-/m0/s1.
What are the key properties of 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide?
3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide has a molecular weight of 632.68 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[2-fluoro-5-[[3-[2-[[(3S,5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]butane-1-sulfonamide is sourced from PubChem (CID 135326594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).