1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide

C40H47FN2O4 — CID 10841881

IUPAC1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILES[2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H]3C[C@H](CC(=O)C(C)(C)C)OC(C)(C)O3)c2-c2ccc(F)cc2)c([2H])c1[2H]
InChIInChI=1S/C40H47FN2O4/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1/i8D,10D,11D,14D,15D
InChIKeyPIXJCDJDMSJWHF-IVSMGUMYSA-N
MW643.85 g/mol
LogP9.64
Rot. Bonds10

About 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide

1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 10841881) has the molecular formula C40H47FN2O4 and a molecular weight of 643.85 g/mol. Its IUPAC name is 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
PubChem CID10841881
Molecular FormulaC40H47FN2O4
Molecular Weight643.85 g/mol
Exact Mass643.38
IUPAC Name1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide
SMILES[2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H]3C[C@H](CC(=O)C(C)(C)C)OC(C)(C)O3)c2-c2ccc(F)cc2)c([2H])c1[2H]
InChIInChI=1S/C40H47FN2O4/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1/i8D,10D,11D,14D,15D
InChIKeyPIXJCDJDMSJWHF-IVSMGUMYSA-N
XLogP9.64
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.85
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide with MolForge

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Related Compounds

tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71777398
propan-2-yl 2-[(6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71029853
4-[[1-[2-[(4R,6R)-2,2-dimethyl-6-(2-oxopropyl)-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]benzoic acid
CID 59847176
tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320
tert-butyl 2-[6-[2-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 75212890
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158338092
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71776448
propan-2-yl 2-[(7R,9R)-7-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-6,10-dioxaspiro[4.5]decan-9-yl]acetate
CID 58273101
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 169440636
calcium;tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;methane;dihydroxide
CID 159102513
1-[(3R)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-5-oxohexyl]-5-(4-fluorophenyl)-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
CID 70926765
tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 99652309

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The IUPAC name of 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide (CID 10841881) is 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide is [2H]c1c([2H])c([2H])c(-c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H]3C[C@H](CC(=O)C(C)(C)C)OC(C)(C)O3)c2-c2ccc(F)cc2)c([2H])c1[2H].
What is the InChIKey of 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
The InChIKey is PIXJCDJDMSJWHF-IVSMGUMYSA-N. The full InChI is InChI=1S/C40H47FN2O4/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1/i8D,10D,11D,14D,15D.
What are the key properties of 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide?
1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 643.85 g/mol, XLogP of 9.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R,6R)-6-(3,3-dimethyl-2-oxobutyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-N-phenyl-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 10841881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).