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

C19H24F3N5O3S — CID 90405655

IUPACN-[(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)ccn3)[C@H](C3CCCCO3)C2)c1
InChIInChI=1S/C19H24F3N5O3S/c1-26-11-18(24-12-26)31(28,29)27-9-14(16-4-2-3-7-30-16)15(10-27)25-17-8-13(5-6-23-17)19(20,21)22/h5-6,8,11-12,14-16H,2-4,7,9-10H2,1H3,(H,23,25)/t14-,15-,16?/m1/s1
InChIKeyCLGLXJCDTCQEBR-YGFGXBMJSA-N
MW459.49 g/mol
LogP2.50
Rot. Bonds5

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

N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 90405655) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID90405655
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC NameN-[(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)ccn3)[C@H](C3CCCCO3)C2)c1
InChIInChI=1S/C19H24F3N5O3S/c1-26-11-18(24-12-26)31(28,29)27-9-14(16-4-2-3-7-30-16)15(10-27)25-17-8-13(5-6-23-17)19(20,21)22/h5-6,8,11-12,14-16H,2-4,7,9-10H2,1H3,(H,23,25)/t14-,15-,16?/m1/s1
InChIKeyCLGLXJCDTCQEBR-YGFGXBMJSA-N
XLogP2.50
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 90405655) is 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 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 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)ccn3)[C@H](C3CCCCO3)C2)c1.
What is the InChIKey of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is CLGLXJCDTCQEBR-YGFGXBMJSA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c1-26-11-18(24-12-26)31(28,29)27-9-14(16-4-2-3-7-30-16)15(10-27)25-17-8-13(5-6-23-17)19(20,21)22/h5-6,8,11-12,14-16H,2-4,7,9-10H2,1H3,(H,23,25)/t14-,15-,16?/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxan-2-yl)pyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine?
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 459.49 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 90405655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).