N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C19H15F3N6O — CID 140822139

IUPACN-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES[C-]#[N+]c1cncc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c1
InChIInChI=1S/C19H15F3N6O/c1-10-5-15(12-6-13(23-2)8-24-7-12)26-17-14(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22/h5-9,11,16H,3-4H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyRTKVDAXVCHKJHQ-MRXNPFEDSA-N
MW400.36 g/mol
LogP3.72
Rot. Bonds4

About N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 140822139) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID140822139
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC NameN-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILES[C-]#[N+]c1cncc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c1
InChIInChI=1S/C19H15F3N6O/c1-10-5-15(12-6-13(23-2)8-24-7-12)26-17-14(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22/h5-9,11,16H,3-4H2,1H3,(H,27,29)/t16-/m1/s1
InChIKeyRTKVDAXVCHKJHQ-MRXNPFEDSA-N
XLogP3.72
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 140822139) is N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is [C-]#[N+]c1cncc(-c2cc(C)n3ncc(C(=O)N[C@H](C4CC4)C(F)(F)F)c3n2)c1.
What is the InChIKey of N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RTKVDAXVCHKJHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-10-5-15(12-6-13(23-2)8-24-7-12)26-17-14(9-25-28(10)17)18(29)27-16(11-3-4-11)19(20,21)22/h5-9,11,16H,3-4H2,1H3,(H,27,29)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 400.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclopropyl-2,2,2-trifluoroethyl]-5-(5-isocyano-3-pyridinyl)-7-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 140822139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).