(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide

C37H49F2N7O4 — CID 58432585

IUPAC(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
SMILESCC1(C)CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(C(=O)[C@@H]3CN(c4cccnn4)C[C@H]3c3ccc(F)cc3F)C2)CC1
InChIInChI=1S/C37H49F2N7O4/c1-37(2)11-9-25(10-12-37)46(36(49)32-5-4-18-50-32)26-20-31(35(48)43-16-14-40-15-17-43)45(21-26)34(47)29-23-44(33-6-3-13-41-42-33)22-28(29)27-8-7-24(38)19-30(27)39/h3,6-8,13,19,25-26,28-29,31-32,40H,4-5,9-12,14-18,20-23H2,1-2H3/t26-,28-,29+,31-,32-/m0/s1
InChIKeyJVZJOOODDQVPBH-FWXZUVFLSA-N
MW693.84 g/mol
LogP3.35
Rot. Bonds7

About (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide

(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide (PubChem CID 58432585) has the molecular formula C37H49F2N7O4 and a molecular weight of 693.84 g/mol. Its IUPAC name is (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
PubChem CID58432585
Molecular FormulaC37H49F2N7O4
Molecular Weight693.84 g/mol
Exact Mass693.38
IUPAC Name(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
SMILESCC1(C)CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(C(=O)[C@@H]3CN(c4cccnn4)C[C@H]3c3ccc(F)cc3F)C2)CC1
InChIInChI=1S/C37H49F2N7O4/c1-37(2)11-9-25(10-12-37)46(36(49)32-5-4-18-50-32)26-20-31(35(48)43-16-14-40-15-17-43)45(21-26)34(47)29-23-44(33-6-3-13-41-42-33)22-28(29)27-8-7-24(38)19-30(27)39/h3,6-8,13,19,25-26,28-29,31-32,40H,4-5,9-12,14-18,20-23H2,1-2H3/t26-,28-,29+,31-,32-/m0/s1
InChIKeyJVZJOOODDQVPBH-FWXZUVFLSA-N
XLogP3.35
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.84
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide with MolForge

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Related Compounds

(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 46219678
N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46220024
(2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 46236024
(5-cyclohexa-1,5-dien-1-yl-1,4-diazepan-1-yl)-[(4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]methanone
CID 70919337
N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46236030
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 67357981
[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770704
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 140550951
(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 66574605
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N,1-dimethylpyrrolidin-1-ium-2-carboxamide
CID 87220377
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide
CID 140550952
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67391463

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide (CID 58432585) is (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide is CC1(C)CCC(N(C(=O)[C@@H]2CCCO2)[C@H]2C[C@@H](C(=O)N3CCNCC3)N(C(=O)[C@@H]3CN(c4cccnn4)C[C@H]3c3ccc(F)cc3F)C2)CC1.
What is the InChIKey of (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide?
The InChIKey is JVZJOOODDQVPBH-FWXZUVFLSA-N. The full InChI is InChI=1S/C37H49F2N7O4/c1-37(2)11-9-25(10-12-37)46(36(49)32-5-4-18-50-32)26-20-31(35(48)43-16-14-40-15-17-43)45(21-26)34(47)29-23-44(33-6-3-13-41-42-33)22-28(29)27-8-7-24(38)19-30(27)39/h3,6-8,13,19,25-26,28-29,31-32,40H,4-5,9-12,14-18,20-23H2,1-2H3/t26-,28-,29+,31-,32-/m0/s1.
What are the key properties of (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide?
(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide has a molecular weight of 693.84 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 58432585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).