[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C22H26N6OS — CID 110265177

IUPAC[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCc1nc(Nc2cccc(C3CCCN3C(=O)c3n[nH]c4c3CCCC4)n2)sc1C
InChIInChI=1S/C22H26N6OS/c1-13-14(2)30-22(23-13)25-19-11-5-9-17(24-19)18-10-6-12-28(18)21(29)20-15-7-3-4-8-16(15)26-27-20/h5,9,11,18H,3-4,6-8,10,12H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyYCOCUDSNPRQWAF-UHFFFAOYSA-N
MW422.56 g/mol
LogP4.48
Rot. Bonds4

About [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 110265177) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID110265177
Molecular FormulaC22H26N6OS
Molecular Weight422.56 g/mol
Exact Mass422.19
IUPAC Name[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCc1nc(Nc2cccc(C3CCCN3C(=O)c3n[nH]c4c3CCCC4)n2)sc1C
InChIInChI=1S/C22H26N6OS/c1-13-14(2)30-22(23-13)25-19-11-5-9-17(24-19)18-10-6-12-28(18)21(29)20-15-7-3-4-8-16(15)26-27-20/h5,9,11,18H,3-4,6-8,10,12H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyYCOCUDSNPRQWAF-UHFFFAOYSA-N
XLogP4.48
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(5-Methyl-1H-pyrazol-3-ylamino)-2-(2-methylthiazol-4-ylmethyl)-2H-phthalazin-1-one
CID 11653244
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973049
N-[[3-[[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]methyl]-3-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 84973083
N-ethyl-5-(4-piperidin-1-yl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
CID 10271259
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-methyl-5-phenylpyrazole-3-carboxamide
CID 155530174
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598446
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-[4-(1H-pyrazol-5-yl)benzoyl]pyrrolidin-2-yl]benzamide
CID 56598716
1-[2-[(1R,3S,5R)-3-[(4-bromo-1,3-thiazol-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazole-3-carboxamide
CID 89184118
3-methyl-1-[2-[4-[(4-methyl-1~{H}-pyrazol-3-yl)methyl]piperazin-1-yl]-1,3-thiazol-4-yl]-2,5,6,7-tetrahydroisoindol-4-one
CID 164946654
N-(5-benzyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxamide
CID 17501441
N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide
CID 46221179
N-[4-methyl-5-[3-(morpholine-4-carbonyl)-1-prop-2-enylpyrazol-5-yl]-1,3-thiazol-2-yl]benzamide
CID 46222033

Frequently Asked Questions

What is the IUPAC name of [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 110265177) is [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is Cc1nc(Nc2cccc(C3CCCN3C(=O)c3n[nH]c4c3CCCC4)n2)sc1C.
What is the InChIKey of [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is YCOCUDSNPRQWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-13-14(2)30-22(23-13)25-19-11-5-9-17(24-19)18-10-6-12-28(18)21(29)20-15-7-3-4-8-16(15)26-27-20/h5,9,11,18H,3-4,6-8,10,12H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 422.56 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-2-pyridinyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 110265177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).