(3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol

C27H32F3N7O — CID 166546651

IUPAC(3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
SMILESCC(C)c1cnc(N2CC[C@]3(C2)CC3(F)F)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C27H32F3N7O/c1-16(2)18-11-33-23(36-9-6-26(15-36)13-27(26,29)30)19-12-32-22(10-17(18)19)34-21-4-7-31-24(35-21)37-8-5-20(38)25(3,28)14-37/h4,7,10-12,16,20,38H,5-6,8-9,13-15H2,1-3H3,(H,31,32,34,35)/t20-,25+,26-/m1/s1
InChIKeyBQOZMNWMZFZARI-RFLWCCGPSA-N
MW527.60 g/mol
LogP4.82
Rot. Bonds5

About (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol

(3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol (PubChem CID 166546651) has the molecular formula C27H32F3N7O and a molecular weight of 527.60 g/mol. Its IUPAC name is (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
PubChem CID166546651
Molecular FormulaC27H32F3N7O
Molecular Weight527.60 g/mol
Exact Mass527.26
IUPAC Name(3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol
SMILESCC(C)c1cnc(N2CC[C@]3(C2)CC3(F)F)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C27H32F3N7O/c1-16(2)18-11-33-23(36-9-6-26(15-36)13-27(26,29)30)19-12-32-22(10-17(18)19)34-21-4-7-31-24(35-21)37-8-5-20(38)25(3,28)14-37/h4,7,10-12,16,20,38H,5-6,8-9,13-15H2,1-3H3,(H,31,32,34,35)/t20-,25+,26-/m1/s1
InChIKeyBQOZMNWMZFZARI-RFLWCCGPSA-N
XLogP4.82
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol (CID 166546651) is (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol is CC(C)c1cnc(N2CC[C@]3(C2)CC3(F)F)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?
The InChIKey is BQOZMNWMZFZARI-RFLWCCGPSA-N. The full InChI is InChI=1S/C27H32F3N7O/c1-16(2)18-11-33-23(36-9-6-26(15-36)13-27(26,29)30)19-12-32-22(10-17(18)19)34-21-4-7-31-24(35-21)37-8-5-20(38)25(3,28)14-37/h4,7,10-12,16,20,38H,5-6,8-9,13-15H2,1-3H3,(H,31,32,34,35)/t20-,25+,26-/m1/s1.
What are the key properties of (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol?
(3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol has a molecular weight of 527.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[4-[[8-[(3R)-2,2-difluoro-5-azaspiro[2.4]heptan-5-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-fluoro-3-methylpiperidin-4-ol is sourced from PubChem (CID 166546651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).