3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide

C30H33F3N6O3S — CID 135326634

IUPAC3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide
SMILESCc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1
InChIInChI=1S/C30H33F3N6O3S/c1-18-25(32)26(39-43(40,41)14-11-30(2,3)33)21-7-4-5-8-22(21)27(18)42-28-23(9-6-12-35-28)24-10-13-36-29(38-24)37-20-15-19(31)16-34-17-20/h4-10,12-13,19-20,34,39H,11,14-17H2,1-3H3,(H,36,37,38)/t19-,20-/m0/s1
InChIKeyAUSBKWCPKBHSSX-PMACEKPBSA-N
MW614.69 g/mol
LogP5.92
Rot. Bonds10

About 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide

3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide (PubChem CID 135326634) has the molecular formula C30H33F3N6O3S and a molecular weight of 614.69 g/mol. Its IUPAC name is 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide
PubChem CID135326634
Molecular FormulaC30H33F3N6O3S
Molecular Weight614.69 g/mol
Exact Mass614.23
IUPAC Name3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide
SMILESCc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1
InChIInChI=1S/C30H33F3N6O3S/c1-18-25(32)26(39-43(40,41)14-11-30(2,3)33)21-7-4-5-8-22(21)27(18)42-28-23(9-6-12-35-28)24-10-13-36-29(38-24)37-20-15-19(31)16-34-17-20/h4-10,12-13,19-20,34,39H,11,14-17H2,1-3H3,(H,36,37,38)/t19-,20-/m0/s1
InChIKeyAUSBKWCPKBHSSX-PMACEKPBSA-N
XLogP5.92
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.69
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide?
The IUPAC name of 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide (CID 135326634) is 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide is Cc1c(F)c(NS(=O)(=O)CCC(C)(C)F)c2ccccc2c1Oc1ncccc1-c1ccnc(N[C@@H]2CNC[C@@H](F)C2)n1.
What is the InChIKey of 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide?
The InChIKey is AUSBKWCPKBHSSX-PMACEKPBSA-N. The full InChI is InChI=1S/C30H33F3N6O3S/c1-18-25(32)26(39-43(40,41)14-11-30(2,3)33)21-7-4-5-8-22(21)27(18)42-28-23(9-6-12-35-28)24-10-13-36-29(38-24)37-20-15-19(31)16-34-17-20/h4-10,12-13,19-20,34,39H,11,14-17H2,1-3H3,(H,36,37,38)/t19-,20-/m0/s1.
What are the key properties of 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide?
3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide has a molecular weight of 614.69 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 135326634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).