3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide

C27H32FN7O4S — CID 172631185

IUPAC3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide
SMILESCOc1cc2ncc(-c3cc(C(=O)N[C@H](C)c4ncccc4F)n(C4CN(C)C4)n3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C27H32FN7O4S/c1-16(25-18(28)8-7-9-29-25)31-26(36)20-10-19(32-35(20)17-13-33(5)14-17)21-12-30-24-11-22(39-6)23(15-34(21)24)40(37,38)27(2,3)4/h7-12,15-17H,13-14H2,1-6H3,(H,31,36)/t16-/m1/s1
InChIKeyOAWBMUWZGSDOSS-MRXNPFEDSA-N
MW569.66 g/mol
LogP3.29
Rot. Bonds7

About 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide

3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide (PubChem CID 172631185) has the molecular formula C27H32FN7O4S and a molecular weight of 569.66 g/mol. Its IUPAC name is 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide
PubChem CID172631185
Molecular FormulaC27H32FN7O4S
Molecular Weight569.66 g/mol
Exact Mass569.22
IUPAC Name3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide
SMILESCOc1cc2ncc(-c3cc(C(=O)N[C@H](C)c4ncccc4F)n(C4CN(C)C4)n3)n2cc1S(=O)(=O)C(C)(C)C
InChIInChI=1S/C27H32FN7O4S/c1-16(25-18(28)8-7-9-29-25)31-26(36)20-10-19(32-35(20)17-13-33(5)14-17)21-12-30-24-11-22(39-6)23(15-34(21)24)40(37,38)27(2,3)4/h7-12,15-17H,13-14H2,1-6H3,(H,31,36)/t16-/m1/s1
InChIKeyOAWBMUWZGSDOSS-MRXNPFEDSA-N
XLogP3.29
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide?
The IUPAC name of 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide (CID 172631185) is 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide?
The canonical SMILES for 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide is COc1cc2ncc(-c3cc(C(=O)N[C@H](C)c4ncccc4F)n(C4CN(C)C4)n3)n2cc1S(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide?
The InChIKey is OAWBMUWZGSDOSS-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H32FN7O4S/c1-16(25-18(28)8-7-9-29-25)31-26(36)20-10-19(32-35(20)17-13-33(5)14-17)21-12-30-24-11-22(39-6)23(15-34(21)24)40(37,38)27(2,3)4/h7-12,15-17H,13-14H2,1-6H3,(H,31,36)/t16-/m1/s1.
What are the key properties of 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide?
3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butylsulfonyl-7-methoxyimidazo[1,2-a]pyridin-3-yl)-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-1-(1-methylazetidin-3-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 172631185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).