(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide

C28H37FN6O4 — CID 174044146

IUPAC(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)N[C@@H]3CCCCC(=O)N[C@H](C)CC3)C4)[nH]n2)c(F)cn1
InChIInChI=1S/C28H37FN6O4/c1-16-7-8-18(5-3-4-6-25(36)31-16)32-27(37)17-11-19-9-10-20(12-17)35(19)28(38)24-14-23(33-34-24)21-13-26(39-2)30-15-22(21)29/h13-20H,3-12H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)/t16-,17?,18-,19-,20+/m1/s1
InChIKeyCUMOYNCXALLZDP-IOBDMEKBSA-N
MW540.64 g/mol
LogP3.35
Rot. Bonds5

About (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide

(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 174044146) has the molecular formula C28H37FN6O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID174044146
Molecular FormulaC28H37FN6O4
Molecular Weight540.64 g/mol
Exact Mass540.29
IUPAC Name(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)N[C@@H]3CCCCC(=O)N[C@H](C)CC3)C4)[nH]n2)c(F)cn1
InChIInChI=1S/C28H37FN6O4/c1-16-7-8-18(5-3-4-6-25(36)31-16)32-27(37)17-11-19-9-10-20(12-17)35(19)28(38)24-14-23(33-34-24)21-13-26(39-2)30-15-22(21)29/h13-20H,3-12H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)/t16-,17?,18-,19-,20+/m1/s1
InChIKeyCUMOYNCXALLZDP-IOBDMEKBSA-N
XLogP3.35
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 174044146) is (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide is COc1cc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CC(C(=O)N[C@@H]3CCCCC(=O)N[C@H](C)CC3)C4)[nH]n2)c(F)cn1.
What is the InChIKey of (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is CUMOYNCXALLZDP-IOBDMEKBSA-N. The full InChI is InChI=1S/C28H37FN6O4/c1-16-7-8-18(5-3-4-6-25(36)31-16)32-27(37)17-11-19-9-10-20(12-17)35(19)28(38)24-14-23(33-34-24)21-13-26(39-2)30-15-22(21)29/h13-20H,3-12H2,1-2H3,(H,31,36)(H,32,37)(H,33,34)/t16-,17?,18-,19-,20+/m1/s1.
What are the key properties of (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[(2R,5R)-2-methyl-10-oxoazecan-5-yl]-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 174044146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).