(3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile

C22H19F3N5O+ — CID 170958790

IUPAC(3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile
SMILESN#C[C@H]1CC/[N+](=C2/COc3ccccc3[C@@H]2Nc2cccc3nn(C(F)(F)F)cc23)C1
InChIInChI=1S/C22H19F3N5O/c23-22(24,25)30-12-16-17(5-3-6-18(16)28-30)27-21-15-4-1-2-7-20(15)31-13-19(21)29-9-8-14(10-26)11-29/h1-7,12,14,21,27H,8-9,11,13H2/q+1/b29-19+/t14-,21+/m1/s1
InChIKeyIGVKBMQGHFYABS-YKSZSSCLSA-N
MW426.42 g/mol
LogP4.06
Rot. Bonds2

About (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile

(3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile (PubChem CID 170958790) has the molecular formula C22H19F3N5O+ and a molecular weight of 426.42 g/mol. Its IUPAC name is (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile
PubChem CID170958790
Molecular FormulaC22H19F3N5O+
Molecular Weight426.42 g/mol
Exact Mass426.15
IUPAC Name(3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile
SMILESN#C[C@H]1CC/[N+](=C2/COc3ccccc3[C@@H]2Nc2cccc3nn(C(F)(F)F)cc23)C1
InChIInChI=1S/C22H19F3N5O/c23-22(24,25)30-12-16-17(5-3-6-18(16)28-30)27-21-15-4-1-2-7-20(15)31-13-19(21)29-9-8-14(10-26)11-29/h1-7,12,14,21,27H,8-9,11,13H2/q+1/b29-19+/t14-,21+/m1/s1
InChIKeyIGVKBMQGHFYABS-YKSZSSCLSA-N
XLogP4.06
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile?
The IUPAC name of (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile (CID 170958790) is (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile.
What is the SMILES notation for (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile?
The canonical SMILES for (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile is N#C[C@H]1CC/[N+](=C2/COc3ccccc3[C@@H]2Nc2cccc3nn(C(F)(F)F)cc23)C1.
What is the InChIKey of (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile?
The InChIKey is IGVKBMQGHFYABS-YKSZSSCLSA-N. The full InChI is InChI=1S/C22H19F3N5O/c23-22(24,25)30-12-16-17(5-3-6-18(16)28-30)27-21-15-4-1-2-7-20(15)31-13-19(21)29-9-8-14(10-26)11-29/h1-7,12,14,21,27H,8-9,11,13H2/q+1/b29-19+/t14-,21+/m1/s1.
What are the key properties of (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile?
(3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile has a molecular weight of 426.42 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile is sourced from PubChem (CID 170958790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).