N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride

C16H15ClF3N7O3 — CID 118719436

IUPACN-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1
InChIInChI=1S/C16H14F3N7O3.ClH/c1-26-5-9(12(25-26)13(20)27)23-14(28)10-6-29-15(24-10)8-2-3-21-11(4-8)22-7-16(17,18)19;/h2-6H,7H2,1H3,(H2,20,27)(H,21,22)(H,23,28);1H
InChIKeyBSMIYHUOMIWALH-UHFFFAOYSA-N
MW445.79 g/mol
LogP2.22
Rot. Bonds6

About N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride

N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 118719436) has the molecular formula C16H15ClF3N7O3 and a molecular weight of 445.79 g/mol. Its IUPAC name is N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
PubChem CID118719436
Molecular FormulaC16H15ClF3N7O3
Molecular Weight445.79 g/mol
Exact Mass445.09
IUPAC NameN-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCl.Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1
InChIInChI=1S/C16H14F3N7O3.ClH/c1-26-5-9(12(25-26)13(20)27)23-14(28)10-6-29-15(24-10)8-2-3-21-11(4-8)22-7-16(17,18)19;/h2-6H,7H2,1H3,(H2,20,27)(H,21,22)(H,23,28);1H
InChIKeyBSMIYHUOMIWALH-UHFFFAOYSA-N
XLogP2.22
TPSA140.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.79
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride (CID 118719436) is N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride is Cl.Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1.
What is the InChIKey of N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride?
The InChIKey is BSMIYHUOMIWALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7O3.ClH/c1-26-5-9(12(25-26)13(20)27)23-14(28)10-6-29-15(24-10)8-2-3-21-11(4-8)22-7-16(17,18)19;/h2-6H,7H2,1H3,(H2,20,27)(H,21,22)(H,23,28);1H.
What are the key properties of N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride?
N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 445.79 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 118719436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).