(3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile

C22H20F3N5O — CID 170958430

IUPAC(3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)nc23)C1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)21-28-16-6-3-5-15(20(16)29-21)27-19-14-4-1-2-7-18(14)31-12-17(19)30-9-8-13(10-26)11-30/h1-7,13,17,19,27H,8-9,11-12H2,(H,28,29)/t13-,17+,19+/m1/s1
InChIKeyXRIHYNNCSDCDFC-FMEYXAORSA-N
MW427.43 g/mol
LogP4.34
Rot. Bonds3

About (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile

(3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile (PubChem CID 170958430) has the molecular formula C22H20F3N5O and a molecular weight of 427.43 g/mol. Its IUPAC name is (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile
PubChem CID170958430
Molecular FormulaC22H20F3N5O
Molecular Weight427.43 g/mol
Exact Mass427.16
IUPAC Name(3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile
SMILESN#C[C@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)nc23)C1
InChIInChI=1S/C22H20F3N5O/c23-22(24,25)21-28-16-6-3-5-15(20(16)29-21)27-19-14-4-1-2-7-18(14)31-12-17(19)30-9-8-13(10-26)11-30/h1-7,13,17,19,27H,8-9,11-12H2,(H,28,29)/t13-,17+,19+/m1/s1
InChIKeyXRIHYNNCSDCDFC-FMEYXAORSA-N
XLogP4.34
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile (CID 170958430) is (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile is N#C[C@H]1CCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3[nH]c(C(F)(F)F)nc23)C1.
What is the InChIKey of (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile?
The InChIKey is XRIHYNNCSDCDFC-FMEYXAORSA-N. The full InChI is InChI=1S/C22H20F3N5O/c23-22(24,25)21-28-16-6-3-5-15(20(16)29-21)27-19-14-4-1-2-7-18(14)31-12-17(19)30-9-8-13(10-26)11-30/h1-7,13,17,19,27H,8-9,11-12H2,(H,28,29)/t13-,17+,19+/m1/s1.
What are the key properties of (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile?
(3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile has a molecular weight of 427.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3R,4S)-4-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]amino]-3,4-dihydro-2H-chromen-3-yl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 170958430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).