N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide

C22H19F2N5O — CID 178045514

IUPACN-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide
SMILESC/C(=N\C(=O)C(C)(F)F)[C@@H](c1ccc(C2CC2)nc1)n1ncc2cc(C#N)ccc21
InChIInChI=1S/C22H19F2N5O/c1-13(28-21(30)22(2,23)24)20(16-6-7-18(26-11-16)15-4-5-15)29-19-8-3-14(10-25)9-17(19)12-27-29/h3,6-9,11-12,15,20H,4-5H2,1-2H3/b28-13+/t20-/m0/s1
InChIKeyGTSCLWGQWHDQNI-OUMHCNLISA-N
MW407.42 g/mol
LogP4.41
Rot. Bonds5

About N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide

N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide (PubChem CID 178045514) has the molecular formula C22H19F2N5O and a molecular weight of 407.42 g/mol. Its IUPAC name is N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide
PubChem CID178045514
Molecular FormulaC22H19F2N5O
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC NameN-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide
SMILESC/C(=N\C(=O)C(C)(F)F)[C@@H](c1ccc(C2CC2)nc1)n1ncc2cc(C#N)ccc21
InChIInChI=1S/C22H19F2N5O/c1-13(28-21(30)22(2,23)24)20(16-6-7-18(26-11-16)15-4-5-15)29-19-8-3-14(10-25)9-17(19)12-27-29/h3,6-9,11-12,15,20H,4-5H2,1-2H3/b28-13+/t20-/m0/s1
InChIKeyGTSCLWGQWHDQNI-OUMHCNLISA-N
XLogP4.41
TPSA83.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide?
The IUPAC name of N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide (CID 178045514) is N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide.
What is the SMILES notation for N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide?
The canonical SMILES for N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide is C/C(=N\C(=O)C(C)(F)F)[C@@H](c1ccc(C2CC2)nc1)n1ncc2cc(C#N)ccc21.
What is the InChIKey of N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide?
The InChIKey is GTSCLWGQWHDQNI-OUMHCNLISA-N. The full InChI is InChI=1S/C22H19F2N5O/c1-13(28-21(30)22(2,23)24)20(16-6-7-18(26-11-16)15-4-5-15)29-19-8-3-14(10-25)9-17(19)12-27-29/h3,6-9,11-12,15,20H,4-5H2,1-2H3/b28-13+/t20-/m0/s1.
What are the key properties of N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide?
N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide has a molecular weight of 407.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-cyanoindazol-1-yl)-1-(6-cyclopropyl-3-pyridinyl)propan-2-ylidene]-2,2-difluoropropanamide is sourced from PubChem (CID 178045514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).