(NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid

C27H30ClF2N5O7S — CID 172946906

IUPAC(NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid
SMILESC=C(O)[C@H](O)[C@@H](O)C(=O)O.Cc1nn(-c2ncccc2/C=N/O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C22H22ClF2N5O2S.C5H8O5/c1-14-16(12-30(28-14)20-15(10-27-31)3-2-6-26-20)11-29-7-4-21(5-8-29)19-17(9-18(23)33-19)22(24,25)13-32-21;1-2(6)3(7)4(8)5(9)10/h2-3,6,9-10,12,31H,4-5,7-8,11,13H2,1H3;3-4,6-8H,1H2,(H,9,10)/b27-10+;/t;3-,4+/m.0/s1
InChIKeyKTKFJYYPZSSOSI-SDQWZCSOSA-N
MW642.08 g/mol
LogP3.58
Rot. Bonds7

About (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid

(NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid (PubChem CID 172946906) has the molecular formula C27H30ClF2N5O7S and a molecular weight of 642.08 g/mol. Its IUPAC name is (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid.

Molecular Properties

Compound Name(NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid
PubChem CID172946906
Molecular FormulaC27H30ClF2N5O7S
Molecular Weight642.08 g/mol
Exact Mass641.15
IUPAC Name(NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid
SMILESC=C(O)[C@H](O)[C@@H](O)C(=O)O.Cc1nn(-c2ncccc2/C=N/O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12
InChIInChI=1S/C22H22ClF2N5O2S.C5H8O5/c1-14-16(12-30(28-14)20-15(10-27-31)3-2-6-26-20)11-29-7-4-21(5-8-29)19-17(9-18(23)33-19)22(24,25)13-32-21;1-2(6)3(7)4(8)5(9)10/h2-3,6,9-10,12,31H,4-5,7-8,11,13H2,1H3;3-4,6-8H,1H2,(H,9,10)/b27-10+;/t;3-,4+/m.0/s1
InChIKeyKTKFJYYPZSSOSI-SDQWZCSOSA-N
XLogP3.58
TPSA173.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.08
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid with MolForge

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Related Compounds

N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine
CID 76750708
2-chloro-4,4-difluoro-1'-[[1-[3-(imidazol-1-ylmethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine];(2R,3R)-2,3-dihydroxybutanedioic acid
CID 158063936
1-[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-fluorophenyl]-N,N-dimethylmethanamine;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 159499649
4-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methyl]morpholin-3-one
CID 58268636
2-chloro-1'-[[1-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-fluorophenyl]-3-methylpyrazol-4-yl]methyl]-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 88861848
[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(3-fluoro-2-pyridinyl)-2-methyl-3H-pyrazol-3-yl]methanol
CID 90078379
N-methyl-2-[3-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 44561496
ethyl 4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-1-(2-fluorocycloocta-1,3,5-trien-1-yl)pyrazole-3-carboxylate
CID 162589097
1'-[[1-[3-(cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 58268634
2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-carboxylate
CID 152757182
2-chloro-4-fluoro-1'-[[1-[2-(methoxymethyl)phenyl]-3-methylpyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 163779226
2-chloro-4,4-difluoro-1'-[[3-methyl-1-(3-methyl-2-pyridinyl)pyrazol-4-yl]methyl]spiro[5,7a-dihydro-3aH-thieno[2,3-c]pyran-7,4'-piperidine]
CID 67168213

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid?
The IUPAC name of (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid (CID 172946906) is (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid.
What is the SMILES notation for (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid?
The canonical SMILES for (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid is C=C(O)[C@H](O)[C@@H](O)C(=O)O.Cc1nn(-c2ncccc2/C=N/O)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12.
What is the InChIKey of (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid?
The InChIKey is KTKFJYYPZSSOSI-SDQWZCSOSA-N. The full InChI is InChI=1S/C22H22ClF2N5O2S.C5H8O5/c1-14-16(12-30(28-14)20-15(10-27-31)3-2-6-26-20)11-29-7-4-21(5-8-29)19-17(9-18(23)33-19)22(24,25)13-32-21;1-2(6)3(7)4(8)5(9)10/h2-3,6,9-10,12,31H,4-5,7-8,11,13H2,1H3;3-4,6-8H,1H2,(H,9,10)/b27-10+;/t;3-,4+/m.0/s1.
What are the key properties of (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid?
(NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid has a molecular weight of 642.08 g/mol, XLogP of 3.58, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methylidene]hydroxylamine;(2R,3R)-2,3,4-trihydroxypent-4-enoic acid is sourced from PubChem (CID 172946906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).