(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine

C23H20F4N6 — CID 139392551

IUPAC(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine
SMILESC[C@]1(N)CCN(c2c(-c3ccnc(C(F)(F)F)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIInChI=1S/C23H20F4N6/c1-22(28)6-8-33(12-22)20-14(13-5-7-30-18(9-13)23(25,26)27)10-29-11-15(20)21-31-17-4-2-3-16(24)19(17)32-21/h2-5,7,9-11H,6,8,12,28H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyXYIQEKIEWDBGHZ-QFIPXVFZSA-N
MW456.45 g/mol
LogP4.77
Rot. Bonds3

About (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine

(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine (PubChem CID 139392551) has the molecular formula C23H20F4N6 and a molecular weight of 456.45 g/mol. Its IUPAC name is (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine
PubChem CID139392551
Molecular FormulaC23H20F4N6
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine
SMILESC[C@]1(N)CCN(c2c(-c3ccnc(C(F)(F)F)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIInChI=1S/C23H20F4N6/c1-22(28)6-8-33(12-22)20-14(13-5-7-30-18(9-13)23(25,26)27)10-29-11-15(20)21-31-17-4-2-3-16(24)19(17)32-21/h2-5,7,9-11H,6,8,12,28H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyXYIQEKIEWDBGHZ-QFIPXVFZSA-N
XLogP4.77
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine (CID 139392551) is (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine is C[C@]1(N)CCN(c2c(-c3ccnc(C(F)(F)F)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1.
What is the InChIKey of (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine?
The InChIKey is XYIQEKIEWDBGHZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20F4N6/c1-22(28)6-8-33(12-22)20-14(13-5-7-30-18(9-13)23(25,26)27)10-29-11-15(20)21-31-17-4-2-3-16(24)19(17)32-21/h2-5,7,9-11H,6,8,12,28H2,1H3,(H,31,32)/t22-/m0/s1.
What are the key properties of (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine?
(3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine has a molecular weight of 456.45 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(4-fluoro-1H-benzimidazol-2-yl)-5-[2-(trifluoromethyl)-4-pyridinyl]-4-pyridinyl]-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 139392551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).