(5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

C25H27ClF2N4O2S — CID 123768318

IUPAC(5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2ncccc2C2CCCO2)cc1C[C@H]1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F
InChIInChI=1S/C25H27ClF2N4O2S/c1-15-16(14-32(31-15)23-17(4-2-8-30-23)19-5-3-11-33-19)12-20-25(27,28)18-13-21(26)35-22(18)24(34-20)6-9-29-10-7-24/h2,4,8,13-14,19-20,29H,3,5-7,9-12H2,1H3/t19?,20-/m1/s1
InChIKeyNCKZYTKVLAUVFF-GFOWMXPYSA-N
MW521.03 g/mol
LogP5.45
Rot. Bonds4

About (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]

(5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (PubChem CID 123768318) has the molecular formula C25H27ClF2N4O2S and a molecular weight of 521.03 g/mol. Its IUPAC name is (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].

Molecular Properties

Compound Name(5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
PubChem CID123768318
Molecular FormulaC25H27ClF2N4O2S
Molecular Weight521.03 g/mol
Exact Mass520.15
IUPAC Name(5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
SMILESCc1nn(-c2ncccc2C2CCCO2)cc1C[C@H]1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F
InChIInChI=1S/C25H27ClF2N4O2S/c1-15-16(14-32(31-15)23-17(4-2-8-30-23)19-5-3-11-33-19)12-20-25(27,28)18-13-21(26)35-22(18)24(34-20)6-9-29-10-7-24/h2,4,8,13-14,19-20,29H,3,5-7,9-12H2,1H3/t19?,20-/m1/s1
InChIKeyNCKZYTKVLAUVFF-GFOWMXPYSA-N
XLogP5.45
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.03
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The IUPAC name of (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] (CID 123768318) is (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine].
What is the SMILES notation for (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The canonical SMILES for (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is Cc1nn(-c2ncccc2C2CCCO2)cc1C[C@H]1OC2(CCNCC2)c2sc(Cl)cc2C1(F)F.
What is the InChIKey of (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
The InChIKey is NCKZYTKVLAUVFF-GFOWMXPYSA-N. The full InChI is InChI=1S/C25H27ClF2N4O2S/c1-15-16(14-32(31-15)23-17(4-2-8-30-23)19-5-3-11-33-19)12-20-25(27,28)18-13-21(26)35-22(18)24(34-20)6-9-29-10-7-24/h2,4,8,13-14,19-20,29H,3,5-7,9-12H2,1H3/t19?,20-/m1/s1.
What are the key properties of (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]?
(5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] has a molecular weight of 521.03 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-chloro-4,4-difluoro-5-[[3-methyl-1-[3-(oxolan-2-yl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine] is sourced from PubChem (CID 123768318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).