(3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol

C28H38FN7O3S — CID 156538720

IUPAC(3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
SMILESCCS(=O)(=O)C[C@H]1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@](C)(O)[C@@H](F)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C28H38FN7O3S/c1-6-40(38,39)16-19-14-36(18(19)4)26-22-13-31-25(11-20(22)21(12-32-26)17(2)3)33-24-7-9-30-27(34-24)35-10-8-28(5,37)23(29)15-35/h7,9,11-13,17-19,23,37H,6,8,10,14-16H2,1-5H3,(H,30,31,33,34)/t18-,19-,23+,28-/m1/s1
InChIKeyPWZLVKLTGLEQIP-UVLHBTOWSA-N
MW571.72 g/mol
LogP3.85
Rot. Bonds8

About (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol

(3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol (PubChem CID 156538720) has the molecular formula C28H38FN7O3S and a molecular weight of 571.72 g/mol. Its IUPAC name is (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
PubChem CID156538720
Molecular FormulaC28H38FN7O3S
Molecular Weight571.72 g/mol
Exact Mass571.27
IUPAC Name(3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol
SMILESCCS(=O)(=O)C[C@H]1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@](C)(O)[C@@H](F)C5)n4)ncc23)[C@@H]1C
InChIInChI=1S/C28H38FN7O3S/c1-6-40(38,39)16-19-14-36(18(19)4)26-22-13-31-25(11-20(22)21(12-32-26)17(2)3)33-24-7-9-30-27(34-24)35-10-8-28(5,37)23(29)15-35/h7,9,11-13,17-19,23,37H,6,8,10,14-16H2,1-5H3,(H,30,31,33,34)/t18-,19-,23+,28-/m1/s1
InChIKeyPWZLVKLTGLEQIP-UVLHBTOWSA-N
XLogP3.85
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.72
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol (CID 156538720) is (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol is CCS(=O)(=O)C[C@H]1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@](C)(O)[C@@H](F)C5)n4)ncc23)[C@@H]1C.
What is the InChIKey of (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol?
The InChIKey is PWZLVKLTGLEQIP-UVLHBTOWSA-N. The full InChI is InChI=1S/C28H38FN7O3S/c1-6-40(38,39)16-19-14-36(18(19)4)26-22-13-31-25(11-20(22)21(12-32-26)17(2)3)33-24-7-9-30-27(34-24)35-10-8-28(5,37)23(29)15-35/h7,9,11-13,17-19,23,37H,6,8,10,14-16H2,1-5H3,(H,30,31,33,34)/t18-,19-,23+,28-/m1/s1.
What are the key properties of (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol?
(3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol has a molecular weight of 571.72 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-[[8-[(2R,3S)-3-(ethylsulfonylmethyl)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-4-methylpiperidin-4-ol is sourced from PubChem (CID 156538720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).