[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone

C24H25FN6OS — CID 11547191

IUPAC[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(-c2sc(-c3[nH]nc4c(C)c(F)ccc34)nc2C(=O)N2CC[C@H](N(C)C)C2)cn1
InChIInChI=1S/C24H25FN6OS/c1-13-5-6-15(11-26-13)22-21(24(32)31-10-9-16(12-31)30(3)4)27-23(33-22)20-17-7-8-18(25)14(2)19(17)28-29-20/h5-8,11,16H,9-10,12H2,1-4H3,(H,28,29)/t16-/m0/s1
InChIKeyRNIZWKYFMIBUMH-INIZCTEOSA-N
MW464.57 g/mol
LogP4.28
Rot. Bonds4

About [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone

[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone (PubChem CID 11547191) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
PubChem CID11547191
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone
SMILESCc1ccc(-c2sc(-c3[nH]nc4c(C)c(F)ccc34)nc2C(=O)N2CC[C@H](N(C)C)C2)cn1
InChIInChI=1S/C24H25FN6OS/c1-13-5-6-15(11-26-13)22-21(24(32)31-10-9-16(12-31)30(3)4)27-23(33-22)20-17-7-8-18(25)14(2)19(17)28-29-20/h5-8,11,16H,9-10,12H2,1-4H3,(H,28,29)/t16-/m0/s1
InChIKeyRNIZWKYFMIBUMH-INIZCTEOSA-N
XLogP4.28
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,4-Difluorophenyl)indazol-5-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232002
[1-(4-Fluorophenyl)indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232091
5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(2-methyl-1,3-thiazol-5-yl)-1H-indazole-3-carboxamide
CID 139431487
N-ethyl-5-(4-phenyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxamide
CID 46889199
N-ethyl-5-[4-[(2S)-piperidin-2-yl]-2-pyridin-3-yl-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
CID 46889200
N-ethyl-5-[2-pyridin-3-yl-4-[(2S)-pyrrolidin-2-yl]-1,3-thiazol-5-yl]-1H-pyrazole-3-carboxamide
CID 46889202
5-(4-cyclohexyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-1H-pyrazole-3-carboxamide
CID 46889216
N-(2-piperidin-1-ylethyl)-5-[5-(7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 127038828
1-ethyl-N-[(E)-1-(4-fluorophenyl)ethylideneamino]-5-[4-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]indole-3-carboxamide
CID 156018056
US9951086, Example 119
CID 118173113
US9951086, Example 229
CID 118182672
6-fluoro-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(2-methyl-1,3-thiazol-5-yl)-1H-indazole-3-carboxamide
CID 139431536

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone (CID 11547191) is [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone is Cc1ccc(-c2sc(-c3[nH]nc4c(C)c(F)ccc34)nc2C(=O)N2CC[C@H](N(C)C)C2)cn1.
What is the InChIKey of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is RNIZWKYFMIBUMH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-13-5-6-15(11-26-13)22-21(24(32)31-10-9-16(12-31)30(3)4)27-23(33-22)20-17-7-8-18(25)14(2)19(17)28-29-20/h5-8,11,16H,9-10,12H2,1-4H3,(H,28,29)/t16-/m0/s1.
What are the key properties of [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone?
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 464.57 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[2-(6-fluoro-7-methyl-2H-indazol-3-yl)-5-(6-methyl-3-pyridinyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 11547191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).