N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide

C24H25F3N6O3S — CID 167358771

IUPACN-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide
SMILESO=S(=O)(CC1(F)CC1)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIInChI=1S/C24H25F3N6O3S/c25-20-18(33-37(34,35)14-24(27)8-9-24)5-6-19(21(20)26)36-22-16(4-2-11-29-22)17-7-12-30-23(32-17)31-15-3-1-10-28-13-15/h2,4-7,11-12,15,28,33H,1,3,8-10,13-14H2,(H,30,31,32)/t15-/m0/s1
InChIKeyLKLZVTFJGKUXDX-HNNXBMFYSA-N
MW534.56 g/mol
LogP4.02
Rot. Bonds9

About N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide

N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide (PubChem CID 167358771) has the molecular formula C24H25F3N6O3S and a molecular weight of 534.56 g/mol. Its IUPAC name is N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide
PubChem CID167358771
Molecular FormulaC24H25F3N6O3S
Molecular Weight534.56 g/mol
Exact Mass534.17
IUPAC NameN-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide
SMILESO=S(=O)(CC1(F)CC1)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
InChIInChI=1S/C24H25F3N6O3S/c25-20-18(33-37(34,35)14-24(27)8-9-24)5-6-19(21(20)26)36-22-16(4-2-11-29-22)17-7-12-30-23(32-17)31-15-3-1-10-28-13-15/h2,4-7,11-12,15,28,33H,1,3,8-10,13-14H2,(H,30,31,32)/t15-/m0/s1
InChIKeyLKLZVTFJGKUXDX-HNNXBMFYSA-N
XLogP4.02
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide?
The IUPAC name of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide (CID 167358771) is N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide.
What is the SMILES notation for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide?
The canonical SMILES for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide is O=S(=O)(CC1(F)CC1)Nc1ccc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F.
What is the InChIKey of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide?
The InChIKey is LKLZVTFJGKUXDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H25F3N6O3S/c25-20-18(33-37(34,35)14-24(27)8-9-24)5-6-19(21(20)26)36-22-16(4-2-11-29-22)17-7-12-30-23(32-17)31-15-3-1-10-28-13-15/h2,4-7,11-12,15,28,33H,1,3,8-10,13-14H2,(H,30,31,32)/t15-/m0/s1.
What are the key properties of N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide?
N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide has a molecular weight of 534.56 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-difluoro-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-(1-fluorocyclopropyl)methanesulfonamide is sourced from PubChem (CID 167358771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).