(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C27H35F2N7O3S — CID 156550663

IUPAC(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)C(F)(F)C4)n3)cc12
InChIInChI=1S/C27H35F2N7O3S/c1-16(2)20-11-32-24(36-13-18(17(36)3)14-40(5,38)39)21-12-31-23(10-19(20)21)33-22-6-8-30-25(34-22)35-9-7-26(4,37)27(28,29)15-35/h6,8,10-12,16-18,37H,7,9,13-15H2,1-5H3,(H,30,31,33,34)/t17-,18-,26-/m1/s1
InChIKeySHNINARXXJWWSK-UYPAYLBCSA-N
MW575.69 g/mol
LogP3.75
Rot. Bonds7

About (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 156550663) has the molecular formula C27H35F2N7O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID156550663
Molecular FormulaC27H35F2N7O3S
Molecular Weight575.69 g/mol
Exact Mass575.25
IUPAC Name(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)C(F)(F)C4)n3)cc12
InChIInChI=1S/C27H35F2N7O3S/c1-16(2)20-11-32-24(36-13-18(17(36)3)14-40(5,38)39)21-12-31-23(10-19(20)21)33-22-6-8-30-25(34-22)35-9-7-26(4,37)27(28,29)15-35/h6,8,10-12,16-18,37H,7,9,13-15H2,1-5H3,(H,30,31,33,34)/t17-,18-,26-/m1/s1
InChIKeySHNINARXXJWWSK-UYPAYLBCSA-N
XLogP3.75
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-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 (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 156550663) is (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)C(F)(F)C4)n3)cc12.
What is the InChIKey of (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is SHNINARXXJWWSK-UYPAYLBCSA-N. The full InChI is InChI=1S/C27H35F2N7O3S/c1-16(2)20-11-32-24(36-13-18(17(36)3)14-40(5,38)39)21-12-31-23(10-19(20)21)33-22-6-8-30-25(34-22)35-9-7-26(4,37)27(28,29)15-35/h6,8,10-12,16-18,37H,7,9,13-15H2,1-5H3,(H,30,31,33,34)/t17-,18-,26-/m1/s1.
What are the key properties of (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
(4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 575.69 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3,3-difluoro-4-methyl-1-[4-[[8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 156550663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).