2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide

C24H29ClF2N6O2S — CID 67170132

IUPAC2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide
SMILESCc1nn(-c2ncccc2N(C)CC(N)=O)cc1CN1CCC2(CC1)OCC(F)(F)C1C=C(Cl)SC12
InChIInChI=1S/C24H29ClF2N6O2S/c1-15-16(12-33(30-15)22-18(4-3-7-29-22)31(2)13-20(28)34)11-32-8-5-23(6-9-32)21-17(10-19(25)36-21)24(26,27)14-35-23/h3-4,7,10,12,17,21H,5-6,8-9,11,13-14H2,1-2H3,(H2,28,34)
InChIKeyAXVKCRXWPMPGQB-UHFFFAOYSA-N
MW539.05 g/mol
LogP3.31
Rot. Bonds6

About 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide

2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide (PubChem CID 67170132) has the molecular formula C24H29ClF2N6O2S and a molecular weight of 539.05 g/mol. Its IUPAC name is 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide.

Molecular Properties

Compound Name2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide
PubChem CID67170132
Molecular FormulaC24H29ClF2N6O2S
Molecular Weight539.05 g/mol
Exact Mass538.17
IUPAC Name2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide
SMILESCc1nn(-c2ncccc2N(C)CC(N)=O)cc1CN1CCC2(CC1)OCC(F)(F)C1C=C(Cl)SC12
InChIInChI=1S/C24H29ClF2N6O2S/c1-15-16(12-33(30-15)22-18(4-3-7-29-22)31(2)13-20(28)34)11-32-8-5-23(6-9-32)21-17(10-19(25)36-21)24(26,27)14-35-23/h3-4,7,10,12,17,21H,5-6,8-9,11,13-14H2,1-2H3,(H2,28,34)
InChIKeyAXVKCRXWPMPGQB-UHFFFAOYSA-N
XLogP3.31
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.05
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide?
The IUPAC name of 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide (CID 67170132) is 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide.
What is the SMILES notation for 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide?
The canonical SMILES for 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide is Cc1nn(-c2ncccc2N(C)CC(N)=O)cc1CN1CCC2(CC1)OCC(F)(F)C1C=C(Cl)SC12.
What is the InChIKey of 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide?
The InChIKey is AXVKCRXWPMPGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF2N6O2S/c1-15-16(12-33(30-15)22-18(4-3-7-29-22)31(2)13-20(28)34)11-32-8-5-23(6-9-32)21-17(10-19(25)36-21)24(26,27)14-35-23/h3-4,7,10,12,17,21H,5-6,8-9,11,13-14H2,1-2H3,(H2,28,34).
What are the key properties of 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide?
2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide has a molecular weight of 539.05 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(2-chloro-4,4-difluorospiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]-methylamino]acetamide is sourced from PubChem (CID 67170132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).