13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C40H46F3N5O7S — CID 25211656

IUPAC13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOC[C@@H]1CN(C(=O)c2cnn(CC(F)(F)F)c2C2=Cc3cc(OC)ccc3-c3c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)C(C)C)cc4n3C2)CCO1
InChIInChI=1S/C40H46F3N5O7S/c1-24(2)56(51,52)45-38(49)26-10-12-32-34(18-26)47-20-28(16-27-17-29(54-4)11-13-31(27)37(47)35(32)25-8-6-5-7-9-25)36-33(19-44-48(36)23-40(41,42)43)39(50)46-14-15-55-30(21-46)22-53-3/h10-13,16-19,24-25,30H,5-9,14-15,20-23H2,1-4H3,(H,45,49)/t30-/m0/s1
InChIKeyCTTUDYSMSLBNLW-PMERELPUSA-N
MW797.90 g/mol
LogP6.63
Rot. Bonds10

About 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25211656) has the molecular formula C40H46F3N5O7S and a molecular weight of 797.90 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25211656
Molecular FormulaC40H46F3N5O7S
Molecular Weight797.90 g/mol
Exact Mass797.31
IUPAC Name13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOC[C@@H]1CN(C(=O)c2cnn(CC(F)(F)F)c2C2=Cc3cc(OC)ccc3-c3c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)C(C)C)cc4n3C2)CCO1
InChIInChI=1S/C40H46F3N5O7S/c1-24(2)56(51,52)45-38(49)26-10-12-32-34(18-26)47-20-28(16-27-17-29(54-4)11-13-31(27)37(47)35(32)25-8-6-5-7-9-25)36-33(19-44-48(36)23-40(41,42)43)39(50)46-14-15-55-30(21-46)22-53-3/h10-13,16-19,24-25,30H,5-9,14-15,20-23H2,1-4H3,(H,45,49)/t30-/m0/s1
InChIKeyCTTUDYSMSLBNLW-PMERELPUSA-N
XLogP6.63
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.90
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25211656) is 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COC[C@@H]1CN(C(=O)c2cnn(CC(F)(F)F)c2C2=Cc3cc(OC)ccc3-c3c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)C(C)C)cc4n3C2)CCO1.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is CTTUDYSMSLBNLW-PMERELPUSA-N. The full InChI is InChI=1S/C40H46F3N5O7S/c1-24(2)56(51,52)45-38(49)26-10-12-32-34(18-26)47-20-28(16-27-17-29(54-4)11-13-31(27)37(47)35(32)25-8-6-5-7-9-25)36-33(19-44-48(36)23-40(41,42)43)39(50)46-14-15-55-30(21-46)22-53-3/h10-13,16-19,24-25,30H,5-9,14-15,20-23H2,1-4H3,(H,45,49)/t30-/m0/s1.
What are the key properties of 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 797.90 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[4-[(2S)-2-(methoxymethyl)morpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 25211656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).