trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride

C22H23ClN6OS — CID 67424812

IUPACtrans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride
SMILESCNc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIInChI=1S/C22H22N6OS.ClH/c1-12-9-15(12)21(29)25-22-19(17-5-4-6-18(23-2)24-17)20(27-30-22)13-7-8-16-14(10-13)11-28(3)26-16;/h4-8,10-12,15H,9H2,1-3H3,(H,23,24)(H,25,29);1H/t12-,15-;/m1./s1
InChIKeyZKVGWDHRPUXFOG-XRZFDKQNSA-N
MW454.99 g/mol
LogP4.82
Rot. Bonds5

About trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride

trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride (PubChem CID 67424812) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride
PubChem CID67424812
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC Nametrans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride
SMILESCNc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl
InChIInChI=1S/C22H22N6OS.ClH/c1-12-9-15(12)21(29)25-22-19(17-5-4-6-18(23-2)24-17)20(27-30-22)13-7-8-16-14(10-13)11-28(3)26-16;/h4-8,10-12,15H,9H2,1-3H3,(H,23,24)(H,25,29);1H/t12-,15-;/m1./s1
InChIKeyZKVGWDHRPUXFOG-XRZFDKQNSA-N
XLogP4.82
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride?
The IUPAC name of trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride (CID 67424812) is trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride.
What is the SMILES notation for trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride?
The canonical SMILES for trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride is CNc1cccc(-c2c(-c3ccc4nn(C)cc4c3)nsc2NC(=O)[C@@H]2C[C@H]2C)n1.Cl.
What is the InChIKey of trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride?
The InChIKey is ZKVGWDHRPUXFOG-XRZFDKQNSA-N. The full InChI is InChI=1S/C22H22N6OS.ClH/c1-12-9-15(12)21(29)25-22-19(17-5-4-6-18(23-2)24-17)20(27-30-22)13-7-8-16-14(10-13)11-28(3)26-16;/h4-8,10-12,15H,9H2,1-3H3,(H,23,24)(H,25,29);1H/t12-,15-;/m1./s1.
What are the key properties of trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride?
trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride has a molecular weight of 454.99 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-N-[4-[6-(methylamino)-2-pyridinyl]-3-(2-methylindazol-5-yl)-1,2-thiazol-5-yl]cyclopropane-1-carboxamide;hydrochloride is sourced from PubChem (CID 67424812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).