acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide

C25H28F3N5O2 — CID 144713356

IUPACacetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESC#C.CC#N.N/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)c1c(N[C@@H]2CCCOC2)cc[nH]c1=O
InChIInChI=1S/C21H23F3N4O2.C2H3N.C2H2/c22-21(23,24)20(8-9-20)13-3-5-14(6-4-13)28-18(25)17-16(7-10-26-19(17)29)27-15-2-1-11-30-12-15;1-2-3;1-2/h3-7,10,15H,1-2,8-9,11-12H2,(H2,25,28)(H2,26,27,29);1H3;1-2H/t15-;;/m1../s1
InChIKeyORUBDDGAFKDGLZ-QCUBGVIVSA-N
MW487.53 g/mol
LogP4.38
Rot. Bonds5

About acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide

acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 144713356) has the molecular formula C25H28F3N5O2 and a molecular weight of 487.53 g/mol. Its IUPAC name is acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Nameacetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
PubChem CID144713356
Molecular FormulaC25H28F3N5O2
Molecular Weight487.53 g/mol
Exact Mass487.22
IUPAC Nameacetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
SMILESC#C.CC#N.N/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)c1c(N[C@@H]2CCCOC2)cc[nH]c1=O
InChIInChI=1S/C21H23F3N4O2.C2H3N.C2H2/c22-21(23,24)20(8-9-20)13-3-5-14(6-4-13)28-18(25)17-16(7-10-26-19(17)29)27-15-2-1-11-30-12-15;1-2-3;1-2/h3-7,10,15H,1-2,8-9,11-12H2,(H2,25,28)(H2,26,27,29);1H3;1-2H/t15-;;/m1../s1
InChIKeyORUBDDGAFKDGLZ-QCUBGVIVSA-N
XLogP4.38
TPSA116.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[(4-cyanooxan-3-yl)amino]-2-[N'-[4-(1,1-difluoropropan-2-yl)phenyl]carbamimidoyl]prop-2-enamide
CID 137208740
4-[[(1S)-2-cyanocyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137282075
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-(2,2,2-trifluoro-1-pyrrolidin-1-ylethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 137288585
4-(oxan-3-ylamino)-2-oxo-N'-[4-[2,2,2-trifluoro-1-(propan-2-ylamino)ethyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288590
N'-[4-[1-(ethylamino)-2,2,2-trifluoroethyl]phenyl]-4-(oxan-3-ylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 137288605
4-[[(3S)-3-(cyanomethyl)oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288767
4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 137288768
N'-[4-[1-(tert-butylamino)-2,2,2-trifluoroethyl]phenyl]-4-[(3-fluorooxan-4-yl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288773
acetonitrile;4-(cyclohexylamino)-2-oxo-N'-[4-(2,2,2-trifluoroethyl)phenyl]-1H-pyridine-3-carboximidamide
CID 144712753
acetonitrile;N'-[4-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]-4-(cyclohexylamino)-2-oxo-1H-pyridine-3-carboximidamide
CID 144712759
acetylene;4-(cyclopentylamino)-2-oxo-N'-[4-[2-(trifluoromethyl)piperidin-2-yl]phenyl]-1H-pyridine-3-carboximidamide;formonitrile
CID 144713135
4-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide
CID 144713157

Frequently Asked Questions

What is the IUPAC name of acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide (CID 144713356) is acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is C#C.CC#N.N/C(=N\c1ccc(C2(C(F)(F)F)CC2)cc1)c1c(N[C@@H]2CCCOC2)cc[nH]c1=O.
What is the InChIKey of acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is ORUBDDGAFKDGLZ-QCUBGVIVSA-N. The full InChI is InChI=1S/C21H23F3N4O2.C2H3N.C2H2/c22-21(23,24)20(8-9-20)13-3-5-14(6-4-13)28-18(25)17-16(7-10-26-19(17)29)27-15-2-1-11-30-12-15;1-2-3;1-2/h3-7,10,15H,1-2,8-9,11-12H2,(H2,25,28)(H2,26,27,29);1H3;1-2H/t15-;;/m1../s1.
What are the key properties of acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide?
acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 487.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;acetylene;4-[[(3R)-oxan-3-yl]amino]-2-oxo-N'-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144713356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).