[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C22H30FN5OS — CID 42431643

IUPAC[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nccn3C)CN2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN5OS/c1-25-9-3-10-27(13-12-25)21(29)20-14-19(30-22-24-8-11-26(22)2)16-28(20)15-17-4-6-18(23)7-5-17/h4-8,11,19-20H,3,9-10,12-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyPYAUOFYZCCRALZ-UXHICEINSA-N
MW431.58 g/mol
LogP2.46
Rot. Bonds5

About [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 42431643) has the molecular formula C22H30FN5OS and a molecular weight of 431.58 g/mol. Its IUPAC name is [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID42431643
Molecular FormulaC22H30FN5OS
Molecular Weight431.58 g/mol
Exact Mass431.22
IUPAC Name[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nccn3C)CN2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H30FN5OS/c1-25-9-3-10-27(13-12-25)21(29)20-14-19(30-22-24-8-11-26(22)2)16-28(20)15-17-4-6-18(23)7-5-17/h4-8,11,19-20H,3,9-10,12-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyPYAUOFYZCCRALZ-UXHICEINSA-N
XLogP2.46
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 42431643) is [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nccn3C)CN2Cc2ccc(F)cc2)CC1.
What is the InChIKey of [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is PYAUOFYZCCRALZ-UXHICEINSA-N. The full InChI is InChI=1S/C22H30FN5OS/c1-25-9-3-10-27(13-12-25)21(29)20-14-19(30-22-24-8-11-26(22)2)16-28(20)15-17-4-6-18(23)7-5-17/h4-8,11,19-20H,3,9-10,12-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 431.58 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[(4-fluorophenyl)methyl]-4-(1-methylimidazol-2-yl)sulfanylpyrrolidin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 42431643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).