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

C27H29ClF2N4O4S — CID 165163954

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
SMILESCC(C)(C)CN1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21
InChIInChI=1S/C27H29ClF2N4O4S/c1-26(2,3)15-34-23-14-39(36,37)11-9-19(23)20-12-16(13-21(24(20)34)22-8-10-31-33-22)25(35)32-17-4-6-18(7-5-17)38-27(28,29)30/h4-8,10,12-13,19,23H,9,11,14-15H2,1-3H3,(H,31,33)(H,32,35)
InChIKeyDDEDURDNAGDHFO-UHFFFAOYSA-N
MW579.07 g/mol
LogP5.63
Rot. Bonds6

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

N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide (PubChem CID 165163954) has the molecular formula C27H29ClF2N4O4S and a molecular weight of 579.07 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-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]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
PubChem CID165163954
Molecular FormulaC27H29ClF2N4O4S
Molecular Weight579.07 g/mol
Exact Mass578.16
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide
SMILESCC(C)(C)CN1c2c(-c3ccn[nH]3)cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2C2CCS(=O)(=O)CC21
InChIInChI=1S/C27H29ClF2N4O4S/c1-26(2,3)15-34-23-14-39(36,37)11-9-19(23)20-12-16(13-21(24(20)34)22-8-10-31-33-22)25(35)32-17-4-6-18(7-5-17)38-27(28,29)30/h4-8,10,12-13,19,23H,9,11,14-15H2,1-3H3,(H,31,33)(H,32,35)
InChIKeyDDEDURDNAGDHFO-UHFFFAOYSA-N
XLogP5.63
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 55.63
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]-9-(2,2-dimethylpropyl)-2,2-dioxo-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]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide (CID 165163954) is N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-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]-9-(2,2-dimethylpropyl)-2,2-dioxo-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]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide is CC(C)(C)CN1c2c(-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]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?
The InChIKey is DDEDURDNAGDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N4O4S/c1-26(2,3)15-34-23-14-39(36,37)11-9-19(23)20-12-16(13-21(24(20)34)22-8-10-31-33-22)25(35)32-17-4-6-18(7-5-17)38-27(28,29)30/h4-8,10,12-13,19,23H,9,11,14-15H2,1-3H3,(H,31,33)(H,32,35).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide has a molecular weight of 579.07 g/mol, XLogP of 5.63, 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]-9-(2,2-dimethylpropyl)-2,2-dioxo-8-(1H-pyrazol-5-yl)-3,4,4a,9a-tetrahydro-1H-thiopyrano[3,4-b]indole-6-carboxamide is sourced from PubChem (CID 165163954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).