N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride

C21H22ClN7O3 — CID 118608437

IUPACN-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCc1nccc(-c2nc(C(=O)Nc3cc4c(cnn4C)cc3N3CC[C@H](O)C3)co2)n1.Cl
InChIInChI=1S/C21H21N7O3.ClH/c1-12-22-5-3-15(24-12)21-26-17(11-31-21)20(30)25-16-8-18-13(9-23-27(18)2)7-19(16)28-6-4-14(29)10-28;/h3,5,7-9,11,14,29H,4,6,10H2,1-2H3,(H,25,30);1H/t14-;/m0./s1
InChIKeyBQCOJHLMEWDCEV-UQKRIMTDSA-N
MW455.91 g/mol
LogP2.57
Rot. Bonds4

About N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride

N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 118608437) has the molecular formula C21H22ClN7O3 and a molecular weight of 455.91 g/mol. Its IUPAC name is N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride
PubChem CID118608437
Molecular FormulaC21H22ClN7O3
Molecular Weight455.91 g/mol
Exact Mass455.15
IUPAC NameN-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride
SMILESCc1nccc(-c2nc(C(=O)Nc3cc4c(cnn4C)cc3N3CC[C@H](O)C3)co2)n1.Cl
InChIInChI=1S/C21H21N7O3.ClH/c1-12-22-5-3-15(24-12)21-26-17(11-31-21)20(30)25-16-8-18-13(9-23-27(18)2)7-19(16)28-6-4-14(29)10-28;/h3,5,7-9,11,14,29H,4,6,10H2,1-2H3,(H,25,30);1H/t14-;/m0./s1
InChIKeyBQCOJHLMEWDCEV-UQKRIMTDSA-N
XLogP2.57
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.91
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride?
The IUPAC name of N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride (CID 118608437) is N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride is Cc1nccc(-c2nc(C(=O)Nc3cc4c(cnn4C)cc3N3CC[C@H](O)C3)co2)n1.Cl.
What is the InChIKey of N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride?
The InChIKey is BQCOJHLMEWDCEV-UQKRIMTDSA-N. The full InChI is InChI=1S/C21H21N7O3.ClH/c1-12-22-5-3-15(24-12)21-26-17(11-31-21)20(30)25-16-8-18-13(9-23-27(18)2)7-19(16)28-6-4-14(29)10-28;/h3,5,7-9,11,14,29H,4,6,10H2,1-2H3,(H,25,30);1H/t14-;/m0./s1.
What are the key properties of N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride?
N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 455.91 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylindazol-6-yl]-2-(2-methylpyrimidin-4-yl)-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 118608437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).