(3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C25H29FN4O3S — CID 90405038

IUPAC(3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)C(C)(C)CCO4)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C25H29FN4O3S/c1-25(2)10-11-33-23-9-8-19(12-21(23)25)28-22-14-30(34(31,32)24-15-29(3)16-27-24)13-20(22)17-4-6-18(26)7-5-17/h4-9,12,15-16,20,22,28H,10-11,13-14H2,1-3H3/t20-,22+/m1/s1
InChIKeyLXHSMMVKCAOBJX-IRLDBZIGSA-N
MW484.60 g/mol
LogP3.89
Rot. Bonds5

About (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405038) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405038
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC Name(3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)C(C)(C)CCO4)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C25H29FN4O3S/c1-25(2)10-11-33-23-9-8-19(12-21(23)25)28-22-14-30(34(31,32)24-15-29(3)16-27-24)13-20(22)17-4-6-18(26)7-5-17/h4-9,12,15-16,20,22,28H,10-11,13-14H2,1-3H3/t20-,22+/m1/s1
InChIKeyLXHSMMVKCAOBJX-IRLDBZIGSA-N
XLogP3.89
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405038) is (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc4c(c3)C(C)(C)CCO4)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is LXHSMMVKCAOBJX-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-25(2)10-11-33-23-9-8-19(12-21(23)25)28-22-14-30(34(31,32)24-15-29(3)16-27-24)13-20(22)17-4-6-18(26)7-5-17/h4-9,12,15-16,20,22,28H,10-11,13-14H2,1-3H3/t20-,22+/m1/s1.
What are the key properties of (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 484.60 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(4,4-dimethyl-2,3-dihydrochromen-6-yl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).