N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

C18H17F4N7O2S — CID 90406584

IUPACN-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](c3ncccc3F)C2)c1
InChIInChI=1S/C18H17F4N7O2S/c1-28-8-16(26-10-28)32(30,31)29-6-11(17-12(19)3-2-4-23-17)13(7-29)27-15-5-14(18(20,21)22)24-9-25-15/h2-5,8-11,13H,6-7H2,1H3,(H,24,25,27)/t11-,13-/m0/s1
InChIKeyNEFPECSWGZRRCI-AAEUAGOBSA-N
MW471.44 g/mol
LogP2.03
Rot. Bonds5

About N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine

N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90406584) has the molecular formula C18H17F4N7O2S and a molecular weight of 471.44 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90406584
Molecular FormulaC18H17F4N7O2S
Molecular Weight471.44 g/mol
Exact Mass471.11
IUPAC NameN-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](c3ncccc3F)C2)c1
InChIInChI=1S/C18H17F4N7O2S/c1-28-8-16(26-10-28)32(30,31)29-6-11(17-12(19)3-2-4-23-17)13(7-29)27-15-5-14(18(20,21)22)24-9-25-15/h2-5,8-11,13H,6-7H2,1H3,(H,24,25,27)/t11-,13-/m0/s1
InChIKeyNEFPECSWGZRRCI-AAEUAGOBSA-N
XLogP2.03
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 90406584) is N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ncn3)[C@@H](c3ncccc3F)C2)c1.
What is the InChIKey of N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is NEFPECSWGZRRCI-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H17F4N7O2S/c1-28-8-16(26-10-28)32(30,31)29-6-11(17-12(19)3-2-4-23-17)13(7-29)27-15-5-14(18(20,21)22)24-9-25-15/h2-5,8-11,13H,6-7H2,1H3,(H,24,25,27)/t11-,13-/m0/s1.
What are the key properties of N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine?
N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 471.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90406584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).