N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide

C25H25ClF2N4O4S — CID 165163980

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
SMILESCC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21
InChIInChI=1S/C25H25ClF2N4O4S/c1-14(2)32-22-13-37(34,35)10-8-18(22)19-11-15(12-20(23(19)32)21-7-9-29-31-21)24(33)30-16-3-5-17(6-4-16)36-25(26,27)28/h3-7,9,11-12,14,18,22H,8,10,13H2,1-2H3,(H,29,31)(H,30,33)
InChIKeyLUCHASBFYFYRBU-UHFFFAOYSA-N
MW551.02 g/mol
LogP5.00
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide (PubChem CID 165163980) has the molecular formula C25H25ClF2N4O4S and a molecular weight of 551.02 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
PubChem CID165163980
Molecular FormulaC25H25ClF2N4O4S
Molecular Weight551.02 g/mol
Exact Mass550.13
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
SMILESCC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21
InChIInChI=1S/C25H25ClF2N4O4S/c1-14(2)32-22-13-37(34,35)10-8-18(22)19-11-15(12-20(23(19)32)21-7-9-29-31-21)24(33)30-16-3-5-17(6-4-16)36-25(26,27)28/h3-7,9,11-12,14,18,22H,8,10,13H2,1-2H3,(H,29,31)(H,30,33)
InChIKeyLUCHASBFYFYRBU-UHFFFAOYSA-N
XLogP5.00
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide (CID 165163980) is N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide is CC(C)N1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?
The InChIKey is LUCHASBFYFYRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4S/c1-14(2)32-22-13-37(34,35)10-8-18(22)19-11-15(12-20(23(19)32)21-7-9-29-31-21)24(33)30-16-3-5-17(6-4-16)36-25(26,27)28/h3-7,9,11-12,14,18,22H,8,10,13H2,1-2H3,(H,29,31)(H,30,33).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide has a molecular weight of 551.02 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2,2-dioxo-9-propan-2-yl-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 165163980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).