5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine

C19H23ClF3N5O3S — CID 90405835

IUPAC5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)c(Cl)cn3)[C@H](C3CCCCO3)C2)c1
InChIInChI=1S/C19H23ClF3N5O3S/c1-27-10-18(25-11-27)32(29,30)28-8-12(16-4-2-3-5-31-16)15(9-28)26-17-6-13(19(21,22)23)14(20)7-24-17/h6-7,10-12,15-16H,2-5,8-9H2,1H3,(H,24,26)/t12-,15-,16?/m1/s1
InChIKeyYGGSOGCYWOMBEY-CEPMMTIFSA-N
MW493.94 g/mol
LogP3.16
Rot. Bonds5

About 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine

5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 90405835) has the molecular formula C19H23ClF3N5O3S and a molecular weight of 493.94 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID90405835
Molecular FormulaC19H23ClF3N5O3S
Molecular Weight493.94 g/mol
Exact Mass493.12
IUPAC Name5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)c(Cl)cn3)[C@H](C3CCCCO3)C2)c1
InChIInChI=1S/C19H23ClF3N5O3S/c1-27-10-18(25-11-27)32(29,30)28-8-12(16-4-2-3-5-31-16)15(9-28)26-17-6-13(19(21,22)23)14(20)7-24-17/h6-7,10-12,15-16H,2-5,8-9H2,1H3,(H,24,26)/t12-,15-,16?/m1/s1
InChIKeyYGGSOGCYWOMBEY-CEPMMTIFSA-N
XLogP3.16
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 90405835) is 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](Nc3cc(C(F)(F)F)c(Cl)cn3)[C@H](C3CCCCO3)C2)c1.
What is the InChIKey of 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is YGGSOGCYWOMBEY-CEPMMTIFSA-N. The full InChI is InChI=1S/C19H23ClF3N5O3S/c1-27-10-18(25-11-27)32(29,30)28-8-12(16-4-2-3-5-31-16)15(9-28)26-17-6-13(19(21,22)23)14(20)7-24-17/h6-7,10-12,15-16H,2-5,8-9H2,1H3,(H,24,26)/t12-,15-,16?/m1/s1.
What are the key properties of 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 493.94 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 90405835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).