(3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride

C12H17FN4O3S — CID 154880960

IUPAC(3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride
SMILESCn1ccnc1[C@@H]1CN(S(=O)(=O)F)C[C@H]1NC(=O)C1CC1
InChIInChI=1S/C12H17FN4O3S/c1-16-5-4-14-11(16)9-6-17(21(13,19)20)7-10(9)15-12(18)8-2-3-8/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,18)/t9-,10-/m1/s1
InChIKeyWOHUMLUTCYXQJH-NXEZZACHSA-N
MW316.36 g/mol
LogP-0.07
Rot. Bonds4

About (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride

(3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride (PubChem CID 154880960) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride.

Molecular Properties

Compound Name(3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride
PubChem CID154880960
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC Name(3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride
SMILESCn1ccnc1[C@@H]1CN(S(=O)(=O)F)C[C@H]1NC(=O)C1CC1
InChIInChI=1S/C12H17FN4O3S/c1-16-5-4-14-11(16)9-6-17(21(13,19)20)7-10(9)15-12(18)8-2-3-8/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,18)/t9-,10-/m1/s1
InChIKeyWOHUMLUTCYXQJH-NXEZZACHSA-N
XLogP-0.07
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-({(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-3-methylbutanamide
CID 70755207
4-(1H-imidazol-1-yl)-N-[rel-(3R,4S)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]butanamide hydrochloride
CID 72890648
rac-(4R,5S)-4-(aminomethyl)-1-methyl-5-(1-methyl-1H-imidazol-2-yl)pyrrolidin-2-one dihydrochloride
CID 121552999
N-cyclopropyl-1-isobutyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 50973796
1-(cyclopropylcarbonyl)-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72842055
N-(2-(2-cyclopropyl-1H-imidazol-1-yl)ethyl)-3-(methylsulfonyl)-2-oxoimidazolidine-1-carboxamide
CID 91629000
N~2~-[(3S,4R)-4-[(Dimethylamino)methyl]-1-(methylsulfonyl)tetrahydro-1H-pyrrol-3-YL]-1-methyl-1H-imidazole-2-carboxamide
CID 91923124
(3R*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-amine
CID 72852353
N-methyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 77085474
N-[2-(1-methylimidazol-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)butanamide
CID 84585087
N~1~-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}-N~2~-(methylsulfonyl)alaninamide
CID 91774565
(4S)-4-[4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl]-1-methylimidazolidin-2-one
CID 97277218

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride?
The IUPAC name of (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride (CID 154880960) is (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride.
What is the SMILES notation for (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride?
The canonical SMILES for (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride is Cn1ccnc1[C@@H]1CN(S(=O)(=O)F)C[C@H]1NC(=O)C1CC1.
What is the InChIKey of (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride?
The InChIKey is WOHUMLUTCYXQJH-NXEZZACHSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c1-16-5-4-14-11(16)9-6-17(21(13,19)20)7-10(9)15-12(18)8-2-3-8/h4-5,8-10H,2-3,6-7H2,1H3,(H,15,18)/t9-,10-/m1/s1.
What are the key properties of (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride?
(3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride has a molecular weight of 316.36 g/mol, XLogP of -0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(cyclopropanecarbonylamino)-4-(1-methylimidazol-2-yl)pyrrolidine-1-sulfonyl fluoride is sourced from PubChem (CID 154880960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).